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/H202-15cb78ce/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H202-15cb78ce/inputs/seq.fa: 2 curr_seq: _GAGGAUCACGAAGUCAGGAGA_ curr_seq: _UCUCCUGACUUCGUGAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGAUCACGAAGUCAGGAGA chainId: B, chainSeq: UCUCCUGACUUCGUGAUCCUC 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/H202-15cb78ce/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H202-15cb78ce/inputs/seq.fa: 2 curr_seq: _GAGGAUCACGAAGUCAGGAGA_ curr_seq: _UCUCCUGACUUCGUGAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGAUCACGAAGUCAGGAGA chainId: B, chainSeq: UCUCCUGACUUCGUGAUCCUC 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/H202-15cb78ce/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H202-15cb78ce/inputs/seq.fa: 2 curr_seq: _GAGGAUCACGAAGUCAGGAGA_ curr_seq: _UCUCCUGACUUCGUGAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGAUCACGAAGUCAGGAGA chainId: B, chainSeq: UCUCCUGACUUCGUGAUCCUC 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/H202-15cb78ce/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H202-15cb78ce/inputs/seq.fa: 2 curr_seq: _GAGGAUCACGAAGUCAGGAGA_ curr_seq: _UCUCCUGACUUCGUGAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGAUCACGAAGUCAGGAGA chainId: B, chainSeq: UCUCCUGACUUCGUGAUCCUC 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/H202-15cb78ce/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H202-15cb78ce/inputs/seq.fa: 2 curr_seq: _GAGGAUCACGAAGUCAGGAGA_ curr_seq: _UCUCCUGACUUCGUGAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGAUCACGAAGUCAGGAGA chainId: B, chainSeq: UCUCCUGACUUCGUGAUCCUC 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/H202-15cb78ce/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H202-15cb78ce/inputs/seq.fa: 2 curr_seq: _GAGGAUCACGAAGUCAGGAGA_ curr_seq: _UCUCCUGACUUCGUGAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGAUCACGAAGUCAGGAGA chainId: B, chainSeq: UCUCCUGACUUCGUGAUCCUC 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/H202-15cb78ce/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H202-15cb78ce/inputs/seq.fa: 2 curr_seq: _GAGGAUCACGAAGUCAGGAGA_ curr_seq: _UCUCCUGACUUCGUGAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGAUCACGAAGUCAGGAGA chainId: B, chainSeq: UCUCCUGACUUCGUGAUCCUC 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/H202-15cb78ce/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H202-15cb78ce/inputs/seq.fa: 2 curr_seq: _GAGGAUCACGAAGUCAGGAGA_ curr_seq: _UCUCCUGACUUCGUGAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGAUCACGAAGUCAGGAGA chainId: B, chainSeq: UCUCCUGACUUCGUGAUCCUC 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/H202-15cb78ce/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H202-15cb78ce/inputs/seq.fa: 2 curr_seq: _GAGGAUCACGAAGUCAGGAGA_ curr_seq: _UCUCCUGACUUCGUGAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGAUCACGAAGUCAGGAGA chainId: B, chainSeq: UCUCCUGACUUCGUGAUCCUC 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/H202-15cb78ce/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H202-15cb78ce/inputs/seq.fa: 2 curr_seq: _GAGGAUCACGAAGUCAGGAGA_ curr_seq: _UCUCCUGACUUCGUGAUCCUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGGAUCACGAAGUCAGGAGA chainId: B, chainSeq: UCUCCUGACUUCGUGAUCCUC 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: 646.757518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.757518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.851763 (E_RNA) where: Base-Base interactions energy: -10.302 where: short stacking energy: -10.302 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.721 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 646.757518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.757518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.851763 (E_RNA) where: Base-Base interactions energy: -10.302 where: short stacking energy: -10.302 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.721 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 646.757518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.757518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.851763 (E_RNA) where: Base-Base interactions energy: -10.302 where: short stacking energy: -10.302 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 646.757518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.757518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.851763 (E_RNA) where: Base-Base interactions energy: -10.302 where: short stacking energy: -10.302 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.721 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 646.757518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.757518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.851763 (E_RNA) where: Base-Base interactions energy: -10.302 where: short stacking energy: -10.302 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 646.757518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.757518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.851763 (E_RNA) where: Base-Base interactions energy: -10.302 where: short stacking energy: -10.302 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 646.757518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.757518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.851763 (E_RNA) where: Base-Base interactions energy: -10.302 where: short stacking energy: -10.302 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.721 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 646.757518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.757518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.851763 (E_RNA) where: Base-Base interactions energy: -10.302 where: short stacking energy: -10.302 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 646.757518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.757518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.851763 (E_RNA) where: Base-Base interactions energy: -10.302 where: short stacking energy: -10.302 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.721 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 646.757518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 646.757518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.851763 (E_RNA) where: Base-Base interactions energy: -10.302 where: short stacking energy: -10.302 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 754.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -363.908826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.908826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.871113 (E_RNA) where: Base-Base interactions energy: -267.692 where: short stacking energy: -81.848 Base-Backbone interact. energy: -0.127 local terms energy: -108.977721 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.925 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -352.456233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.456233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.491753 (E_RNA) where: Base-Base interactions energy: -250.608 where: short stacking energy: -87.753 Base-Backbone interact. energy: -1.309 local terms energy: -115.575359 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 15.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -371.962670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.962670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.238195 (E_RNA) where: Base-Base interactions energy: -271.727 where: short stacking energy: -85.436 Base-Backbone interact. energy: -0.175 local terms energy: -110.896223 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -317.460355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.460355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.898882 (E_RNA) where: Base-Base interactions energy: -229.072 where: short stacking energy: -72.127 Base-Backbone interact. energy: -0.095 local terms energy: -105.297921 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -16.062 Dist. restrs. and SS energy: 16.439 (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: 2 Temperature: 1.100000 Total energy: -343.035060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.035060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.959084 (E_RNA) where: Base-Base interactions energy: -243.653 where: short stacking energy: -83.970 Base-Backbone interact. energy: -0.799 local terms energy: -107.232706 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -296.478584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.478584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.499613 (E_RNA) where: Base-Base interactions energy: -212.735 where: short stacking energy: -74.783 Base-Backbone interact. energy: -0.862 local terms energy: -93.753398 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 10.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -314.237608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.237608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.289175 (E_RNA) where: Base-Base interactions energy: -230.131 where: short stacking energy: -72.164 Base-Backbone interact. energy: 4.655 local terms energy: -101.648709 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 12.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -381.088960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.088960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.165041 (E_RNA) where: Base-Base interactions energy: -277.661 where: short stacking energy: -100.312 Base-Backbone interact. energy: -0.222 local terms energy: -113.551576 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -281.646249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.646249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.245295 (E_RNA) where: Base-Base interactions energy: -202.505 where: short stacking energy: -70.863 Base-Backbone interact. energy: -0.788 local terms energy: -92.952846 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 14.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -275.836531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.836531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.183956 (E_RNA) where: Base-Base interactions energy: -202.638 where: short stacking energy: -74.662 Base-Backbone interact. energy: -0.138 local terms energy: -100.408070 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 27.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -423.107905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.107905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.039204 (E_RNA) where: Base-Base interactions energy: -314.515 where: short stacking energy: -110.857 Base-Backbone interact. energy: -0.032 local terms energy: -115.946646 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -412.545507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.545507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.278571 (E_RNA) where: Base-Base interactions energy: -311.195 where: short stacking energy: -109.929 Base-Backbone interact. energy: -1.465 local terms energy: -108.803339 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -382.154872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.154872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.882425 (E_RNA) where: Base-Base interactions energy: -275.404 where: short stacking energy: -89.162 Base-Backbone interact. energy: -0.340 local terms energy: -112.138224 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -402.310284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.310284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.052483 (E_RNA) where: Base-Base interactions energy: -293.885 where: short stacking energy: -108.443 Base-Backbone interact. energy: -2.062 local terms energy: -119.223233 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 12.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -330.657378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.657378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.417140 (E_RNA) where: Base-Base interactions energy: -256.360 where: short stacking energy: -97.548 Base-Backbone interact. energy: -0.657 local terms energy: -91.211044 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 13.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -387.409130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.409130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.484980 (E_RNA) where: Base-Base interactions energy: -279.847 where: short stacking energy: -104.303 Base-Backbone interact. energy: -0.255 local terms energy: -117.489482 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -323.085427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.085427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.750509 (E_RNA) where: Base-Base interactions energy: -228.475 where: short stacking energy: -93.061 Base-Backbone interact. energy: -0.539 local terms energy: -107.921627 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 13.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -373.404579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.404579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.683811 (E_RNA) where: Base-Base interactions energy: -275.505 where: short stacking energy: -103.789 Base-Backbone interact. energy: -0.591 local terms energy: -110.655883 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 10.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -333.480879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.480879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.736228 (E_RNA) where: Base-Base interactions energy: -234.841 where: short stacking energy: -80.139 Base-Backbone interact. energy: -0.626 local terms energy: -109.956912 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 11.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -417.865349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.865349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.896211 (E_RNA) where: Base-Base interactions energy: -318.077 where: short stacking energy: -123.206 Base-Backbone interact. energy: -0.280 local terms energy: -107.651574 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -455.597923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.597923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.521571 (E_RNA) where: Base-Base interactions energy: -340.244 where: short stacking energy: -116.808 Base-Backbone interact. energy: 0.164 local terms energy: -120.819726 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -431.831459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.831459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.833452 (E_RNA) where: Base-Base interactions energy: -319.638 where: short stacking energy: -113.220 Base-Backbone interact. energy: -0.493 local terms energy: -120.703354 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 9.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -483.956721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.956721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.941094 (E_RNA) where: Base-Base interactions energy: -350.628 where: short stacking energy: -128.739 Base-Backbone interact. energy: -0.845 local terms energy: -136.467959 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -366.822410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.822410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.403918 (E_RNA) where: Base-Base interactions energy: -280.656 where: short stacking energy: -81.628 Base-Backbone interact. energy: -0.714 local terms energy: -90.033610 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -409.817411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.817411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.974228 (E_RNA) where: Base-Base interactions energy: -308.665 where: short stacking energy: -110.605 Base-Backbone interact. energy: -1.969 local terms energy: -109.604337 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 10.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -323.570680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.570680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.617013 (E_RNA) where: Base-Base interactions energy: -229.255 where: short stacking energy: -89.744 Base-Backbone interact. energy: -0.632 local terms energy: -107.314675 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 12.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -410.043643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.043643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.401346 (E_RNA) where: Base-Base interactions energy: -303.691 where: short stacking energy: -111.756 Base-Backbone interact. energy: -0.261 local terms energy: -114.449396 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -357.758699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.758699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.174741 (E_RNA) where: Base-Base interactions energy: -270.371 where: short stacking energy: -103.397 Base-Backbone interact. energy: -0.614 local terms energy: -103.189616 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 16.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -448.074685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.074685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.424895 (E_RNA) where: Base-Base interactions energy: -335.048 where: short stacking energy: -126.088 Base-Backbone interact. energy: -0.280 local terms energy: -120.097512 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -36.009 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -348.107839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.107839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.239223 (E_RNA) where: Base-Base interactions energy: -250.941 where: short stacking energy: -86.977 Base-Backbone interact. energy: -0.620 local terms energy: -107.677814 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 11.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -457.899864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.899864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.040929 (E_RNA) where: Base-Base interactions energy: -337.453 where: short stacking energy: -114.642 Base-Backbone interact. energy: -0.256 local terms energy: -123.624260 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -515.948401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.948401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.576600 (E_RNA) where: Base-Base interactions energy: -380.498 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.584 local terms energy: -139.494240 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -34.349 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: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -456.059404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.059404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.973063 (E_RNA) where: Base-Base interactions energy: -337.895 where: short stacking energy: -125.033 Base-Backbone interact. energy: -0.605 local terms energy: -121.473614 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -430.449495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.449495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.361896 (E_RNA) where: Base-Base interactions energy: -318.361 where: short stacking energy: -126.084 Base-Backbone interact. energy: 1.356 local terms energy: -124.357346 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -381.316658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.316658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.911389 (E_RNA) where: Base-Base interactions energy: -267.888 where: short stacking energy: -100.121 Base-Backbone interact. energy: -0.414 local terms energy: -120.609816 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -435.343427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.343427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.782522 (E_RNA) where: Base-Base interactions energy: -319.605 where: short stacking energy: -111.233 Base-Backbone interact. energy: -0.244 local terms energy: -120.933432 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -355.005625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.005625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.321620 (E_RNA) where: Base-Base interactions energy: -261.197 where: short stacking energy: -92.565 Base-Backbone interact. energy: -0.496 local terms energy: -106.628570 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 13.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -451.682012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.682012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.975370 (E_RNA) where: Base-Base interactions energy: -335.003 where: short stacking energy: -128.156 Base-Backbone interact. energy: -0.075 local terms energy: -125.276192 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 8.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -368.281192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.281192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.159603 (E_RNA) where: Base-Base interactions energy: -266.630 where: short stacking energy: -102.632 Base-Backbone interact. energy: -1.081 local terms energy: -112.879044 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 11.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -368.870232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.870232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.879093 (E_RNA) where: Base-Base interactions energy: -277.491 where: short stacking energy: -102.446 Base-Backbone interact. energy: -0.580 local terms energy: -105.808039 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 15.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -511.519363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.519363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.375642 (E_RNA) where: Base-Base interactions energy: -377.816 where: short stacking energy: -136.621 Base-Backbone interact. energy: -1.275 local terms energy: -137.284726 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 4.856 (S_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: -458.809370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.809370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.551004 (E_RNA) where: Base-Base interactions energy: -339.992 where: short stacking energy: -115.598 Base-Backbone interact. energy: -0.494 local terms energy: -122.339037 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -481.030026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.030026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.060715 (E_RNA) where: Base-Base interactions energy: -354.006 where: short stacking energy: -126.809 Base-Backbone interact. energy: 0.334 local terms energy: -134.429545 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -459.810632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.810632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.806922 (E_RNA) where: Base-Base interactions energy: -343.801 where: short stacking energy: -132.514 Base-Backbone interact. energy: -0.684 local terms energy: -122.151166 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -469.135444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.135444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.053368 (E_RNA) where: Base-Base interactions energy: -358.428 where: short stacking energy: -127.482 Base-Backbone interact. energy: 0.991 local terms energy: -116.616034 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -359.124207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.124207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.051553 (E_RNA) where: Base-Base interactions energy: -259.953 where: short stacking energy: -94.534 Base-Backbone interact. energy: 1.711 local terms energy: -114.940293 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 12.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -454.961888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.961888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.334992 (E_RNA) where: Base-Base interactions energy: -328.148 where: short stacking energy: -121.552 Base-Backbone interact. energy: -0.457 local terms energy: -133.729302 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 7.373 (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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -364.704617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.704617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.872409 (E_RNA) where: Base-Base interactions energy: -265.080 where: short stacking energy: -100.322 Base-Backbone interact. energy: 0.040 local terms energy: -113.832192 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 14.168 (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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -414.464285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.464285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.232851 (E_RNA) where: Base-Base interactions energy: -313.691 where: short stacking energy: -106.974 Base-Backbone interact. energy: -0.523 local terms energy: -108.018751 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -347.946855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.946855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.432030 (E_RNA) where: Base-Base interactions energy: -266.038 where: short stacking energy: -96.296 Base-Backbone interact. energy: -1.021 local terms energy: -94.373134 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -8.211 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 13.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -523.540225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.540225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.127757 (E_RNA) where: Base-Base interactions energy: -381.272 where: short stacking energy: -138.780 Base-Backbone interact. energy: -0.564 local terms energy: -143.290947 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -493.042746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.042746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.202163 (E_RNA) where: Base-Base interactions energy: -369.000 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.065 local terms energy: -127.136903 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -459.362938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.362938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.228569 (E_RNA) where: Base-Base interactions energy: -344.612 where: short stacking energy: -121.356 Base-Backbone interact. energy: 3.007 local terms energy: -120.623611 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -481.874651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.874651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.270759 (E_RNA) where: Base-Base interactions energy: -363.006 where: short stacking energy: -138.249 Base-Backbone interact. energy: -0.207 local terms energy: -127.147411 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -454.561983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.561983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.343471 (E_RNA) where: Base-Base interactions energy: -330.379 where: short stacking energy: -111.564 Base-Backbone interact. energy: -0.496 local terms energy: -128.467634 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -478.448412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.448412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.283350 (E_RNA) where: Base-Base interactions energy: -354.165 where: short stacking energy: -132.523 Base-Backbone interact. energy: -0.228 local terms energy: -127.184310 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -368.700544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.700544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.698779 (E_RNA) where: Base-Base interactions energy: -271.773 where: short stacking energy: -100.140 Base-Backbone interact. energy: 0.118 local terms energy: -110.043698 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 12.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -429.685016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.685016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.326148 (E_RNA) where: Base-Base interactions energy: -319.292 where: short stacking energy: -123.730 Base-Backbone interact. energy: -0.704 local terms energy: -118.329992 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 8.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -378.526467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.526467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.788598 (E_RNA) where: Base-Base interactions energy: -270.748 where: short stacking energy: -104.568 Base-Backbone interact. energy: -0.578 local terms energy: -123.462733 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -27.889 Dist. restrs. and SS energy: 16.262 (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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -347.961931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.961931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.273472 (E_RNA) where: Base-Base interactions energy: -247.637 where: short stacking energy: -93.685 Base-Backbone interact. energy: 1.970 local terms energy: -113.607245 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -501.324703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.324703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.781557 (E_RNA) where: Base-Base interactions energy: -361.038 where: short stacking energy: -133.066 Base-Backbone interact. energy: 0.355 local terms energy: -143.098639 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -509.216517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.216517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.399365 (E_RNA) where: Base-Base interactions energy: -370.805 where: short stacking energy: -138.259 Base-Backbone interact. energy: -1.535 local terms energy: -140.059718 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 3.183 (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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -486.694238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.694238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.725288 (E_RNA) where: Base-Base interactions energy: -351.463 where: short stacking energy: -131.109 Base-Backbone interact. energy: -0.745 local terms energy: -141.610974 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -464.198140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.198140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.386725 (E_RNA) where: Base-Base interactions energy: -346.498 where: short stacking energy: -129.560 Base-Backbone interact. energy: -0.454 local terms energy: -121.465482 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -490.301933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.301933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.746617 (E_RNA) where: Base-Base interactions energy: -368.743 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.014 local terms energy: -124.989862 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -461.464027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.464027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.663939 (E_RNA) where: Base-Base interactions energy: -340.118 where: short stacking energy: -114.204 Base-Backbone interact. energy: -0.278 local terms energy: -126.267302 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -447.193285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.193285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.649622 (E_RNA) where: Base-Base interactions energy: -322.139 where: short stacking energy: -119.947 Base-Backbone interact. energy: -1.983 local terms energy: -133.527202 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -420.178106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.178106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.221805 (E_RNA) where: Base-Base interactions energy: -300.254 where: short stacking energy: -118.890 Base-Backbone interact. energy: -0.566 local terms energy: -133.401833 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 14.044 (S_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: 8 Temperature: 1.300000 Total energy: -456.412598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.412598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.635074 (E_RNA) where: Base-Base interactions energy: -334.618 where: short stacking energy: -124.083 Base-Backbone interact. energy: -0.010 local terms energy: -128.312317 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -392.939477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.939477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.532757 (E_RNA) where: Base-Base interactions energy: -290.839 where: short stacking energy: -109.186 Base-Backbone interact. energy: -0.090 local terms energy: -115.604250 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 13.593 (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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -500.837691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.837691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.346902 (E_RNA) where: Base-Base interactions energy: -360.462 where: short stacking energy: -144.510 Base-Backbone interact. energy: -0.555 local terms energy: -147.329586 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -511.935712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.935712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.208886 (E_RNA) where: Base-Base interactions energy: -383.417 where: short stacking energy: -145.658 Base-Backbone interact. energy: 0.369 local terms energy: -133.161189 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -510.312014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.312014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.301096 (E_RNA) where: Base-Base interactions energy: -381.669 where: short stacking energy: -145.486 Base-Backbone interact. energy: -1.006 local terms energy: -134.005428 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -488.171569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.171569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.635557 (E_RNA) where: Base-Base interactions energy: -363.417 where: short stacking energy: -132.568 Base-Backbone interact. energy: -0.135 local terms energy: -126.082938 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -37.248 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: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -445.141477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.141477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.536879 (E_RNA) where: Base-Base interactions energy: -323.027 where: short stacking energy: -116.618 Base-Backbone interact. energy: -0.502 local terms energy: -124.008160 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -463.627617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.627617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.301757 (E_RNA) where: Base-Base interactions energy: -339.443 where: short stacking energy: -130.000 Base-Backbone interact. energy: -0.293 local terms energy: -129.565518 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -439.484821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.484821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.243375 (E_RNA) where: Base-Base interactions energy: -325.903 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.519 local terms energy: -118.825436 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -480.693127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.693127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.672808 (E_RNA) where: Base-Base interactions energy: -362.870 where: short stacking energy: -131.612 Base-Backbone interact. energy: 1.212 local terms energy: -121.015226 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -432.677761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.677761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.537746 (E_RNA) where: Base-Base interactions energy: -314.547 where: short stacking energy: -112.934 Base-Backbone interact. energy: -0.242 local terms energy: -123.371665 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -406.090987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.090987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.982999 (E_RNA) where: Base-Base interactions energy: -301.328 where: short stacking energy: -113.483 Base-Backbone interact. energy: 0.309 local terms energy: -113.964681 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 8.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -527.966622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.966622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.631484 (E_RNA) where: Base-Base interactions energy: -393.313 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.544 local terms energy: -136.775065 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 2.665 (S_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: 10 Temperature: 0.950000 Total energy: -501.974054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.974054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.178841 (E_RNA) where: Base-Base interactions energy: -362.662 where: short stacking energy: -139.736 Base-Backbone interact. energy: -0.083 local terms energy: -144.434051 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -509.087360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.087360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.281883 (E_RNA) where: Base-Base interactions energy: -377.305 where: short stacking energy: -128.572 Base-Backbone interact. energy: -0.154 local terms energy: -133.822709 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -494.311866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.311866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.187439 (E_RNA) where: Base-Base interactions energy: -356.641 where: short stacking energy: -138.103 Base-Backbone interact. energy: -0.557 local terms energy: -140.989572 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -455.285033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.285033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.304105 (E_RNA) where: Base-Base interactions energy: -347.378 where: short stacking energy: -134.979 Base-Backbone interact. energy: 0.231 local terms energy: -115.157340 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -433.207964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.207964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.272175 (E_RNA) where: Base-Base interactions energy: -312.970 where: short stacking energy: -106.802 Base-Backbone interact. energy: -0.328 local terms energy: -127.974392 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 8.064 (S_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: 10 Temperature: 1.200000 Total energy: -506.086175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.086175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.836509 (E_RNA) where: Base-Base interactions energy: -371.891 where: short stacking energy: -136.796 Base-Backbone interact. energy: 0.227 local terms energy: -137.172254 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -427.235075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.235075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.517441 (E_RNA) where: Base-Base interactions energy: -310.957 where: short stacking energy: -115.534 Base-Backbone interact. energy: -1.394 local terms energy: -128.165811 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 13.282 (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: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -458.869188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.869188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.502586 (E_RNA) where: Base-Base interactions energy: -341.212 where: short stacking energy: -125.278 Base-Backbone interact. energy: -0.856 local terms energy: -125.434651 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 8.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -410.661794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.661794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.564133 (E_RNA) where: Base-Base interactions energy: -308.494 where: short stacking energy: -110.292 Base-Backbone interact. energy: -0.252 local terms energy: -116.818868 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 14.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -519.961380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.961380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.139678 (E_RNA) where: Base-Base interactions energy: -376.445 where: short stacking energy: -146.574 Base-Backbone interact. energy: -1.195 local terms energy: -145.500153 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -523.377839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.377839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.464314 (E_RNA) where: Base-Base interactions energy: -380.579 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.211 local terms energy: -148.675025 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -497.632903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.632903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.968374 (E_RNA) where: Base-Base interactions energy: -363.378 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.525 local terms energy: -140.066061 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -492.432152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.432152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.456425 (E_RNA) where: Base-Base interactions energy: -358.972 where: short stacking energy: -134.662 Base-Backbone interact. energy: 0.798 local terms energy: -141.282545 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 7.024 (S_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: 11 Temperature: 1.100000 Total energy: -473.844636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.844636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.933227 (E_RNA) where: Base-Base interactions energy: -348.242 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.829 local terms energy: -133.863051 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 9.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -513.988565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.988565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.145707 (E_RNA) where: Base-Base interactions energy: -387.594 where: short stacking energy: -142.115 Base-Backbone interact. energy: 2.509 local terms energy: -131.060878 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -426.333476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.333476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.519882 (E_RNA) where: Base-Base interactions energy: -327.024 where: short stacking energy: -116.953 Base-Backbone interact. energy: -0.548 local terms energy: -102.948011 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 4.186 (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: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -449.236029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.236029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.868150 (E_RNA) where: Base-Base interactions energy: -343.555 where: short stacking energy: -129.717 Base-Backbone interact. energy: -0.839 local terms energy: -113.474376 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -435.615483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.615483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.383287 (E_RNA) where: Base-Base interactions energy: -314.147 where: short stacking energy: -122.522 Base-Backbone interact. energy: 0.222 local terms energy: -137.458025 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 15.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -430.349996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.349996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.672092 (E_RNA) where: Base-Base interactions energy: -314.050 where: short stacking energy: -116.430 Base-Backbone interact. energy: 0.733 local terms energy: -125.355206 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -519.815274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.815274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.688491 (E_RNA) where: Base-Base interactions energy: -380.557 where: short stacking energy: -136.523 Base-Backbone interact. energy: -0.793 local terms energy: -139.338705 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -35.895 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -506.691853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.691853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.032147 (E_RNA) where: Base-Base interactions energy: -369.125 where: short stacking energy: -142.295 Base-Backbone interact. energy: -0.289 local terms energy: -144.618453 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -500.818167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.818167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.268866 (E_RNA) where: Base-Base interactions energy: -356.908 where: short stacking energy: -132.533 Base-Backbone interact. energy: -1.000 local terms energy: -145.360921 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -502.470090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.470090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.632663 (E_RNA) where: Base-Base interactions energy: -368.568 where: short stacking energy: -143.274 Base-Backbone interact. energy: 0.809 local terms energy: -141.045364 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -527.414013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.414013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.281587 (E_RNA) where: Base-Base interactions energy: -384.461 where: short stacking energy: -141.462 Base-Backbone interact. energy: 0.481 local terms energy: -144.302176 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -463.530404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.530404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.225365 (E_RNA) where: Base-Base interactions energy: -331.950 where: short stacking energy: -117.042 Base-Backbone interact. energy: -1.070 local terms energy: -133.205776 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 2.695 (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: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -458.118056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.118056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.477560 (E_RNA) where: Base-Base interactions energy: -346.007 where: short stacking energy: -125.105 Base-Backbone interact. energy: -1.268 local terms energy: -117.202591 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 6.360 (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: 12 Temperature: 1.250000 Total energy: -435.495334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.495334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.975997 (E_RNA) where: Base-Base interactions energy: -328.943 where: short stacking energy: -110.269 Base-Backbone interact. energy: -0.417 local terms energy: -107.616224 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -415.122353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.122353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.516307 (E_RNA) where: Base-Base interactions energy: -302.251 where: short stacking energy: -122.399 Base-Backbone interact. energy: -0.573 local terms energy: -130.692675 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 18.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -408.441838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.441838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.023050 (E_RNA) where: Base-Base interactions energy: -289.880 where: short stacking energy: -112.097 Base-Backbone interact. energy: 0.015 local terms energy: -133.158131 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 14.581 (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: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -536.353690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.353690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.856277 (E_RNA) where: Base-Base interactions energy: -398.589 where: short stacking energy: -145.701 Base-Backbone interact. energy: -0.741 local terms energy: -137.526548 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -33.616 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: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -519.482334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.482334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.094243 (E_RNA) where: Base-Base interactions energy: -379.328 where: short stacking energy: -143.907 Base-Backbone interact. energy: 1.580 local terms energy: -147.346633 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -497.191903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.191903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.998543 (E_RNA) where: Base-Base interactions energy: -363.974 where: short stacking energy: -129.282 Base-Backbone interact. energy: -0.784 local terms energy: -138.240778 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -518.770542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.770542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.167993 (E_RNA) where: Base-Base interactions energy: -375.034 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.223 local terms energy: -145.910965 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -482.130100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.130100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.089876 (E_RNA) where: Base-Base interactions energy: -352.187 where: short stacking energy: -135.418 Base-Backbone interact. energy: -0.335 local terms energy: -134.567673 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -471.405367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.405367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.006524 (E_RNA) where: Base-Base interactions energy: -342.824 where: short stacking energy: -133.473 Base-Backbone interact. energy: -0.232 local terms energy: -135.950805 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -449.427405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.427405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.200237 (E_RNA) where: Base-Base interactions energy: -329.140 where: short stacking energy: -128.452 Base-Backbone interact. energy: -0.652 local terms energy: -124.408495 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -447.486378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.486378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.077242 (E_RNA) where: Base-Base interactions energy: -332.982 where: short stacking energy: -109.115 Base-Backbone interact. energy: -0.336 local terms energy: -115.759361 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -411.377412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.377412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.094519 (E_RNA) where: Base-Base interactions energy: -323.275 where: short stacking energy: -127.790 Base-Backbone interact. energy: -0.185 local terms energy: -98.635322 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: 10.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -413.040449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.040449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.020388 (E_RNA) where: Base-Base interactions energy: -298.689 where: short stacking energy: -121.783 Base-Backbone interact. energy: -0.334 local terms energy: -124.078062 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 9.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -516.710835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.710835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.873666 (E_RNA) where: Base-Base interactions energy: -381.757 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.131 local terms energy: -135.985562 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -527.340651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.340651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.792910 (E_RNA) where: Base-Base interactions energy: -392.328 where: short stacking energy: -143.996 Base-Backbone interact. energy: -1.242 local terms energy: -134.222913 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -523.398845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.398845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.025964 (E_RNA) where: Base-Base interactions energy: -380.593 where: short stacking energy: -135.377 Base-Backbone interact. energy: 0.980 local terms energy: -145.412548 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -489.633096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.633096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.612345 (E_RNA) where: Base-Base interactions energy: -360.071 where: short stacking energy: -136.006 Base-Backbone interact. energy: 0.171 local terms energy: -135.711712 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -470.928898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.928898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.125180 (E_RNA) where: Base-Base interactions energy: -338.069 where: short stacking energy: -133.518 Base-Backbone interact. energy: -0.941 local terms energy: -136.114995 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -510.670262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.670262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.603793 (E_RNA) where: Base-Base interactions energy: -385.388 where: short stacking energy: -151.201 Base-Backbone interact. energy: -0.427 local terms energy: -127.789118 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -493.597251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.597251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.225577 (E_RNA) where: Base-Base interactions energy: -357.435 where: short stacking energy: -135.088 Base-Backbone interact. energy: 0.296 local terms energy: -141.086945 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -39.138 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: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -438.248755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.248755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.202371 (E_RNA) where: Base-Base interactions energy: -319.043 where: short stacking energy: -124.811 Base-Backbone interact. energy: -0.406 local terms energy: -126.753029 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -444.720497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.720497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.497750 (E_RNA) where: Base-Base interactions energy: -337.765 where: short stacking energy: -125.204 Base-Backbone interact. energy: -0.458 local terms energy: -114.274782 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 7.777 (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: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -411.228045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.228045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.573418 (E_RNA) where: Base-Base interactions energy: -304.963 where: short stacking energy: -109.486 Base-Backbone interact. energy: -0.027 local terms energy: -118.583877 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 12.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -531.756524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.756524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.673428 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.345 local terms energy: -140.364064 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -37.342 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: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -547.836187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.836187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.053884 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -141.156 Base-Backbone interact. energy: -0.004 local terms energy: -158.206114 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -513.077559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.077559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.076170 (E_RNA) where: Base-Base interactions energy: -376.334 where: short stacking energy: -140.127 Base-Backbone interact. energy: -1.117 local terms energy: -139.625216 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -478.559445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.559445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.576519 (E_RNA) where: Base-Base interactions energy: -357.992 where: short stacking energy: -132.495 Base-Backbone interact. energy: -0.858 local terms energy: -124.726530 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -483.106342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.106342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.177267 (E_RNA) where: Base-Base interactions energy: -353.698 where: short stacking energy: -126.982 Base-Backbone interact. energy: -1.098 local terms energy: -134.381420 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -505.986501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.986501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.603834 (E_RNA) where: Base-Base interactions energy: -370.163 where: short stacking energy: -140.459 Base-Backbone interact. energy: -0.103 local terms energy: -137.338240 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -493.278369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.278369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.876744 (E_RNA) where: Base-Base interactions energy: -379.971 where: short stacking energy: -145.246 Base-Backbone interact. energy: 2.005 local terms energy: -118.910243 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -443.138916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.138916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.457700 (E_RNA) where: Base-Base interactions energy: -323.018 where: short stacking energy: -126.202 Base-Backbone interact. energy: -0.364 local terms energy: -127.075931 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 7.319 (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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -466.496688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.496688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.619129 (E_RNA) where: Base-Base interactions energy: -343.201 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.524 local terms energy: -127.894665 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -412.533276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.533276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.735547 (E_RNA) where: Base-Base interactions energy: -316.845 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.991 local terms energy: -104.899798 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 10.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -551.436010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.436010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.317580 (E_RNA) where: Base-Base interactions energy: -398.132 where: short stacking energy: -149.249 Base-Backbone interact. energy: 0.404 local terms energy: -154.590197 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -520.353484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.353484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.082974 (E_RNA) where: Base-Base interactions energy: -384.265 where: short stacking energy: -140.757 Base-Backbone interact. energy: -0.103 local terms energy: -137.714828 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -527.637690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.637690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.668480 (E_RNA) where: Base-Base interactions energy: -392.082 where: short stacking energy: -149.121 Base-Backbone interact. energy: -1.426 local terms energy: -140.738779 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -483.882692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.882692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.591320 (E_RNA) where: Base-Base interactions energy: -358.672 where: short stacking energy: -140.967 Base-Backbone interact. energy: -0.919 local terms energy: -127.000504 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -512.976056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.976056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.732024 (E_RNA) where: Base-Base interactions energy: -376.672 where: short stacking energy: -139.967 Base-Backbone interact. energy: 1.484 local terms energy: -138.544202 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -462.493014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.493014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.794301 (E_RNA) where: Base-Base interactions energy: -345.198 where: short stacking energy: -132.634 Base-Backbone interact. energy: 0.298 local terms energy: -123.894157 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -507.258050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.258050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.384341 (E_RNA) where: Base-Base interactions energy: -391.781 where: short stacking energy: -136.672 Base-Backbone interact. energy: -0.190 local terms energy: -115.413388 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -38.801 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: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -431.529879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.529879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.637847 (E_RNA) where: Base-Base interactions energy: -317.783 where: short stacking energy: -127.197 Base-Backbone interact. energy: -0.412 local terms energy: -121.442092 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -463.815645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.815645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.260284 (E_RNA) where: Base-Base interactions energy: -352.527 where: short stacking energy: -126.095 Base-Backbone interact. energy: -0.400 local terms energy: -113.333685 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -11.098 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -415.091339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.091339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.990405 (E_RNA) where: Base-Base interactions energy: -312.346 where: short stacking energy: -132.019 Base-Backbone interact. energy: -0.316 local terms energy: -113.328454 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 10.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -549.181264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.494900 (E_RNA) where: Base-Base interactions energy: -395.227 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.028 local terms energy: -155.353407 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 1.314 (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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -543.783938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.783938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.913817 (E_RNA) where: Base-Base interactions energy: -405.091 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.623 local terms energy: -143.040577 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -520.264920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.264920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.322965 (E_RNA) where: Base-Base interactions energy: -387.220 where: short stacking energy: -141.121 Base-Backbone interact. energy: -0.116 local terms energy: -133.987251 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -525.379768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.379768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.543923 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.019 local terms energy: -146.261602 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -480.478430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.478430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.994570 (E_RNA) where: Base-Base interactions energy: -364.186 where: short stacking energy: -131.895 Base-Backbone interact. energy: -0.131 local terms energy: -120.677303 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -522.263924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.263924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.854705 (E_RNA) where: Base-Base interactions energy: -380.968 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.887 local terms energy: -142.999470 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 2.591 (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: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -468.133429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.133429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.968370 (E_RNA) where: Base-Base interactions energy: -339.704 where: short stacking energy: -129.932 Base-Backbone interact. energy: -0.897 local terms energy: -137.366628 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -478.009532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.009532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.564475 (E_RNA) where: Base-Base interactions energy: -351.473 where: short stacking energy: -129.251 Base-Backbone interact. energy: -0.340 local terms energy: -128.751760 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -443.650488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.650488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.064621 (E_RNA) where: Base-Base interactions energy: -316.886 where: short stacking energy: -116.224 Base-Backbone interact. energy: 2.441 local terms energy: -135.619889 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -34.126 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: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -428.877060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.877060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.344251 (E_RNA) where: Base-Base interactions energy: -308.256 where: short stacking energy: -119.360 Base-Backbone interact. energy: -0.207 local terms energy: -125.880739 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 5.467 (S_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: 18 Temperature: 0.900000 Total energy: -552.709408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.709408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.450600 (E_RNA) where: Base-Base interactions energy: -404.596 where: short stacking energy: -150.695 Base-Backbone interact. energy: -1.481 local terms energy: -150.580793 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -542.089019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.089019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.931984 (E_RNA) where: Base-Base interactions energy: -391.088 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.005 local terms energy: -152.413917 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -531.071715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.071715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.344975 (E_RNA) where: Base-Base interactions energy: -388.771 where: short stacking energy: -148.382 Base-Backbone interact. energy: -0.009 local terms energy: -143.564552 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -39.934 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: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -515.178585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.178585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.098981 (E_RNA) where: Base-Base interactions energy: -380.222 where: short stacking energy: -133.641 Base-Backbone interact. energy: 1.810 local terms energy: -137.687486 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -35.647 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: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -523.673154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.673154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.818182 (E_RNA) where: Base-Base interactions energy: -375.413 where: short stacking energy: -140.981 Base-Backbone interact. energy: -0.148 local terms energy: -150.257289 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 2.145 (S_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: 18 Temperature: 1.150000 Total energy: -469.046037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.046037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.686551 (E_RNA) where: Base-Base interactions energy: -348.647 where: short stacking energy: -129.846 Base-Backbone interact. energy: -1.238 local terms energy: -126.801669 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 7.641 (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: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -492.004453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.004453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.951961 (E_RNA) where: Base-Base interactions energy: -365.520 where: short stacking energy: -130.664 Base-Backbone interact. energy: 0.813 local terms energy: -130.244489 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -455.233775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.233775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.544972 (E_RNA) where: Base-Base interactions energy: -330.953 where: short stacking energy: -122.358 Base-Backbone interact. energy: -0.267 local terms energy: -128.324961 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 4.311 (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: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -431.170147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.170147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.139370 (E_RNA) where: Base-Base interactions energy: -317.670 where: short stacking energy: -109.412 Base-Backbone interact. energy: -0.268 local terms energy: -116.201215 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -32.541 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: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -444.419843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.419843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.550802 (E_RNA) where: Base-Base interactions energy: -338.688 where: short stacking energy: -124.278 Base-Backbone interact. energy: 0.817 local terms energy: -113.679425 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -549.285989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.285989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.527658 (E_RNA) where: Base-Base interactions energy: -408.187 where: short stacking energy: -151.968 Base-Backbone interact. energy: -0.202 local terms energy: -145.080243 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -540.837148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.837148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.676902 (E_RNA) where: Base-Base interactions energy: -397.777 where: short stacking energy: -145.915 Base-Backbone interact. energy: -0.004 local terms energy: -144.895720 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -534.570193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.570193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.626971 (E_RNA) where: Base-Base interactions energy: -390.239 where: short stacking energy: -151.116 Base-Backbone interact. energy: 0.948 local terms energy: -146.820042 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -540.890105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.890105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.295610 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.283 local terms energy: -143.788829 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -501.201101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.201101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.100529 (E_RNA) where: Base-Base interactions energy: -372.072 where: short stacking energy: -127.323 Base-Backbone interact. energy: -0.214 local terms energy: -131.814614 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -497.166818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.166818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.905138 (E_RNA) where: Base-Base interactions energy: -374.335 where: short stacking energy: -135.074 Base-Backbone interact. energy: -0.829 local terms energy: -123.740472 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -40.261 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: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -469.438154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.438154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.158167 (E_RNA) where: Base-Base interactions energy: -341.710 where: short stacking energy: -129.952 Base-Backbone interact. energy: -2.793 local terms energy: -129.655442 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -447.039263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.039263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.451150 (E_RNA) where: Base-Base interactions energy: -331.696 where: short stacking energy: -108.336 Base-Backbone interact. energy: -0.003 local terms energy: -117.752540 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 2.412 (S_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: 19 Temperature: 1.300000 Total energy: -435.056793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.056793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.035836 (E_RNA) where: Base-Base interactions energy: -316.848 where: short stacking energy: -119.898 Base-Backbone interact. energy: 1.677 local terms energy: -125.864358 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -436.641078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.641078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.121890 (E_RNA) where: Base-Base interactions energy: -324.655 where: short stacking energy: -124.260 Base-Backbone interact. energy: -0.038 local terms energy: -120.429191 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 8.481 (S_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: 20 Temperature: 0.900000 Total energy: -541.007924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.007924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.720272 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -149.320 Base-Backbone interact. energy: 0.602 local terms energy: -150.139948 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -542.478186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.478186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.012055 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.887 local terms energy: -142.077120 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -39.231 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: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -529.196195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.196195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.311518 (E_RNA) where: Base-Base interactions energy: -390.688 where: short stacking energy: -142.125 Base-Backbone interact. energy: 0.596 local terms energy: -140.220227 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -549.665235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.665235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.848637 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.596 local terms energy: -154.532605 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -43.605 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: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -519.411672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.411672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.261639 (E_RNA) where: Base-Base interactions energy: -383.603 where: short stacking energy: -144.133 Base-Backbone interact. energy: 0.409 local terms energy: -140.068114 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -482.147460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.147460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.642915 (E_RNA) where: Base-Base interactions energy: -361.368 where: short stacking energy: -124.841 Base-Backbone interact. energy: -0.173 local terms energy: -124.102576 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -458.975209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.975209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.370996 (E_RNA) where: Base-Base interactions energy: -339.851 where: short stacking energy: -132.851 Base-Backbone interact. energy: -1.634 local terms energy: -125.885585 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -442.925604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.925604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.607971 (E_RNA) where: Base-Base interactions energy: -316.924 where: short stacking energy: -116.743 Base-Backbone interact. energy: -0.090 local terms energy: -129.594348 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -435.425366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.425366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.902216 (E_RNA) where: Base-Base interactions energy: -307.883 where: short stacking energy: -105.423 Base-Backbone interact. energy: 0.264 local terms energy: -131.283248 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -411.949427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.949427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.493994 (E_RNA) where: Base-Base interactions energy: -315.103 where: short stacking energy: -112.548 Base-Backbone interact. energy: -0.284 local terms energy: -101.107199 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -3.765 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -542.168757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.168757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.597307 (E_RNA) where: Base-Base interactions energy: -394.292 where: short stacking energy: -149.635 Base-Backbone interact. energy: 0.132 local terms energy: -149.437091 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -551.024816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.024816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.486557 (E_RNA) where: Base-Base interactions energy: -400.062 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.049 local terms energy: -152.394435 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -537.142238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.142238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.385845 (E_RNA) where: Base-Base interactions energy: -397.209 where: short stacking energy: -147.723 Base-Backbone interact. energy: 1.205 local terms energy: -145.381337 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -549.065961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.065961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.244484 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.703 local terms energy: -138.869009 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -542.740773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.740773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.793590 (E_RNA) where: Base-Base interactions energy: -406.561 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.456 local terms energy: -138.777004 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 3.053 (S_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: 21 Temperature: 1.150000 Total energy: -478.130040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.130040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.287326 (E_RNA) where: Base-Base interactions energy: -361.324 where: short stacking energy: -131.689 Base-Backbone interact. energy: -0.159 local terms energy: -120.804716 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -446.123298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.123298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.617981 (E_RNA) where: Base-Base interactions energy: -344.146 where: short stacking energy: -123.440 Base-Backbone interact. energy: 0.522 local terms energy: -109.994055 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -459.116337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.116337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.027171 (E_RNA) where: Base-Base interactions energy: -341.509 where: short stacking energy: -124.004 Base-Backbone interact. energy: 5.656 local terms energy: -126.174333 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -32.443 Dist. restrs. and SS energy: 2.911 (S_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: 21 Temperature: 1.300000 Total energy: -445.477211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.477211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.793530 (E_RNA) where: Base-Base interactions energy: -322.388 where: short stacking energy: -119.292 Base-Backbone interact. energy: 2.717 local terms energy: -128.122806 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -31.338 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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -439.652048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.652048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.270146 (E_RNA) where: Base-Base interactions energy: -329.036 where: short stacking energy: -124.217 Base-Backbone interact. energy: 3.217 local terms energy: -120.450878 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -35.441 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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -558.052844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.052844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.506596 (E_RNA) where: Base-Base interactions energy: -399.337 where: short stacking energy: -149.072 Base-Backbone interact. energy: -0.465 local terms energy: -159.703940 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -529.443514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.443514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.240224 (E_RNA) where: Base-Base interactions energy: -394.649 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.118 local terms energy: -136.473001 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -555.940104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.940104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.405358 (E_RNA) where: Base-Base interactions energy: -411.942 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.833 local terms energy: -143.630822 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -540.453302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.453302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.744356 (E_RNA) where: Base-Base interactions energy: -396.915 where: short stacking energy: -149.231 Base-Backbone interact. energy: -0.869 local terms energy: -145.961184 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -42.769 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: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -550.297222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.297222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.535314 (E_RNA) where: Base-Base interactions energy: -409.990 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.389 local terms energy: -143.156611 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -485.229460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.229460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.933437 (E_RNA) where: Base-Base interactions energy: -364.703 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.143 local terms energy: -123.088168 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 2.704 (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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -455.649975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.649975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.527786 (E_RNA) where: Base-Base interactions energy: -332.544 where: short stacking energy: -124.692 Base-Backbone interact. energy: 1.897 local terms energy: -129.880968 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -471.966467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.966467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.923350 (E_RNA) where: Base-Base interactions energy: -338.356 where: short stacking energy: -130.967 Base-Backbone interact. energy: -1.392 local terms energy: -139.175207 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -462.602013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.602013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.309701 (E_RNA) where: Base-Base interactions energy: -346.953 where: short stacking energy: -141.482 Base-Backbone interact. energy: -0.133 local terms energy: -122.223348 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -438.021985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.021985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.841886 (E_RNA) where: Base-Base interactions energy: -319.547 where: short stacking energy: -109.920 Base-Backbone interact. energy: -0.044 local terms energy: -123.251732 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 4.820 (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: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -558.982518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.982518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.986019 (E_RNA) where: Base-Base interactions energy: -405.292 where: short stacking energy: -151.256 Base-Backbone interact. energy: 0.277 local terms energy: -156.208750 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -561.362622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.362622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.490402 (E_RNA) where: Base-Base interactions energy: -407.614 where: short stacking energy: -152.653 Base-Backbone interact. energy: -2.166 local terms energy: -151.709721 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -40.452 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: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -540.037517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.037517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.513506 (E_RNA) where: Base-Base interactions energy: -398.709 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.005 local terms energy: -141.799385 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -546.265821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.265821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.756448 (E_RNA) where: Base-Base interactions energy: -400.190 where: short stacking energy: -154.593 Base-Backbone interact. energy: -1.596 local terms energy: -146.970454 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -44.021 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -540.572744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.572744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.307812 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.504 local terms energy: -145.634691 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -470.471528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.471528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.518895 (E_RNA) where: Base-Base interactions energy: -342.061 where: short stacking energy: -129.992 Base-Backbone interact. energy: -0.015 local terms energy: -132.443228 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -462.301747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.301747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.854778 (E_RNA) where: Base-Base interactions energy: -328.820 where: short stacking energy: -117.825 Base-Backbone interact. energy: -0.496 local terms energy: -137.538848 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -474.142061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.142061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.618919 (E_RNA) where: Base-Base interactions energy: -341.856 where: short stacking energy: -129.219 Base-Backbone interact. energy: -1.141 local terms energy: -133.621363 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 2.477 (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: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -438.173410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.173410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.544642 (E_RNA) where: Base-Base interactions energy: -330.691 where: short stacking energy: -124.292 Base-Backbone interact. energy: -0.856 local terms energy: -119.997278 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 13.371 (S_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: 23 Temperature: 1.350000 Total energy: -436.522976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.522976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.929722 (E_RNA) where: Base-Base interactions energy: -330.303 where: short stacking energy: -131.992 Base-Backbone interact. energy: 0.876 local terms energy: -115.502107 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -569.253956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.253956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.498763 (E_RNA) where: Base-Base interactions energy: -416.212 where: short stacking energy: -159.473 Base-Backbone interact. energy: -1.687 local terms energy: -151.599982 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -42.515 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -558.086992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.086992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.686671 (E_RNA) where: Base-Base interactions energy: -407.475 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.023 local terms energy: -152.189645 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -531.708952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.708952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.483033 (E_RNA) where: Base-Base interactions energy: -384.475 where: short stacking energy: -144.239 Base-Backbone interact. energy: -0.164 local terms energy: -151.843913 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 4.774 (S_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: 24 Temperature: 1.050000 Total energy: -532.628293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.628293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.735498 (E_RNA) where: Base-Base interactions energy: -385.923 where: short stacking energy: -143.069 Base-Backbone interact. energy: 0.971 local terms energy: -148.783927 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -523.576125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.576125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.966841 (E_RNA) where: Base-Base interactions energy: -383.496 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.691 local terms energy: -142.780616 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -483.103634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.103634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.053475 (E_RNA) where: Base-Base interactions energy: -359.161 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.257 local terms energy: -127.635409 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -33.360 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: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -473.809235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.809235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.432995 (E_RNA) where: Base-Base interactions energy: -349.263 where: short stacking energy: -124.679 Base-Backbone interact. energy: 0.583 local terms energy: -127.752694 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -34.519 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -455.630033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.630033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.050434 (E_RNA) where: Base-Base interactions energy: -334.902 where: short stacking energy: -128.779 Base-Backbone interact. energy: -0.007 local terms energy: -126.141138 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 5.420 (S_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: 24 Temperature: 1.300000 Total energy: -458.215491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.215491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.120686 (E_RNA) where: Base-Base interactions energy: -333.401 where: short stacking energy: -119.442 Base-Backbone interact. energy: -0.436 local terms energy: -130.283516 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -435.511157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.511157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.612578 (E_RNA) where: Base-Base interactions energy: -321.700 where: short stacking energy: -118.155 Base-Backbone interact. energy: -1.506 local terms energy: -117.407079 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 5.101 (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: 25 Temperature: 0.900000 Total energy: -575.906629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.397204 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -163.260 Base-Backbone interact. energy: -1.318 local terms energy: -154.593384 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -556.002901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.002901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.474916 (E_RNA) where: Base-Base interactions energy: -403.600 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.158 local terms energy: -153.716743 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -41.726 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -539.091332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.091332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.014120 (E_RNA) where: Base-Base interactions energy: -396.711 where: short stacking energy: -149.139 Base-Backbone interact. energy: 3.318 local terms energy: -148.620668 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -531.404272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.404272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.897052 (E_RNA) where: Base-Base interactions energy: -382.859 where: short stacking energy: -145.172 Base-Backbone interact. energy: -0.083 local terms energy: -149.955011 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -530.261467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.261467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.011672 (E_RNA) where: Base-Base interactions energy: -389.487 where: short stacking energy: -140.124 Base-Backbone interact. energy: -0.874 local terms energy: -140.650414 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -41.981 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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -477.643265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.643265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.203471 (E_RNA) where: Base-Base interactions energy: -350.270 where: short stacking energy: -121.325 Base-Backbone interact. energy: -0.974 local terms energy: -130.959450 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -474.504538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.504538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.830916 (E_RNA) where: Base-Base interactions energy: -351.175 where: short stacking energy: -130.756 Base-Backbone interact. energy: -0.068 local terms energy: -127.588621 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -469.182581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.182581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.166060 (E_RNA) where: Base-Base interactions energy: -354.372 where: short stacking energy: -123.831 Base-Backbone interact. energy: 2.509 local terms energy: -119.303893 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -444.385671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.385671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.298789 (E_RNA) where: Base-Base interactions energy: -332.901 where: short stacking energy: -136.245 Base-Backbone interact. energy: -0.007 local terms energy: -119.391047 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -444.083109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.083109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.265614 (E_RNA) where: Base-Base interactions energy: -324.795 where: short stacking energy: -124.220 Base-Backbone interact. energy: -1.149 local terms energy: -123.321913 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -577.971106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.971106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061033 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.791 local terms energy: -159.485006 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -554.890805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.890805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.612110 (E_RNA) where: Base-Base interactions energy: -400.105 where: short stacking energy: -153.171 Base-Backbone interact. energy: 0.659 local terms energy: -157.165959 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -555.436002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.436002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.236510 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.015 local terms energy: -147.371021 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -42.288 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: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -529.099723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.099723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.801361 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.409 local terms energy: -152.499576 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -500.324186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.324186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.157651 (E_RNA) where: Base-Base interactions energy: -361.860 where: short stacking energy: -126.712 Base-Backbone interact. energy: -0.086 local terms energy: -139.211765 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -35.965 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: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -520.870516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.870516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.772104 (E_RNA) where: Base-Base interactions energy: -376.426 where: short stacking energy: -144.718 Base-Backbone interact. energy: -1.486 local terms energy: -146.860228 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -474.414166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.414166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.599249 (E_RNA) where: Base-Base interactions energy: -354.169 where: short stacking energy: -139.493 Base-Backbone interact. energy: -0.084 local terms energy: -123.345456 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -451.983131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.983131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.265348 (E_RNA) where: Base-Base interactions energy: -339.039 where: short stacking energy: -125.887 Base-Backbone interact. energy: -0.453 local terms energy: -115.773676 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -454.628541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.628541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.919206 (E_RNA) where: Base-Base interactions energy: -326.763 where: short stacking energy: -132.245 Base-Backbone interact. energy: -2.542 local terms energy: -132.614842 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 7.291 (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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -428.781971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.781971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.232231 (E_RNA) where: Base-Base interactions energy: -323.092 where: short stacking energy: -113.936 Base-Backbone interact. energy: -0.055 local terms energy: -116.085139 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 10.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -577.371697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.371697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.696768 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.735 local terms energy: -156.657415 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -46.713 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: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -559.538457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.163115 (E_RNA) where: Base-Base interactions energy: -412.683 where: short stacking energy: -154.452 Base-Backbone interact. energy: -0.027 local terms energy: -147.452879 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -43.042 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -536.562575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.562575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.815296 (E_RNA) where: Base-Base interactions energy: -393.222 where: short stacking energy: -149.169 Base-Backbone interact. energy: -1.127 local terms energy: -144.465899 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -533.149127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.149127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.764430 (E_RNA) where: Base-Base interactions energy: -378.403 where: short stacking energy: -132.871 Base-Backbone interact. energy: 0.128 local terms energy: -155.489393 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -43.179 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: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -519.094094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.094094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.184184 (E_RNA) where: Base-Base interactions energy: -383.030 where: short stacking energy: -144.214 Base-Backbone interact. energy: 1.546 local terms energy: -138.699407 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -528.452739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.452739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.868038 (E_RNA) where: Base-Base interactions energy: -392.145 where: short stacking energy: -152.759 Base-Backbone interact. energy: 2.874 local terms energy: -143.596923 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -473.419223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.419223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.804260 (E_RNA) where: Base-Base interactions energy: -349.104 where: short stacking energy: -128.403 Base-Backbone interact. energy: 1.963 local terms energy: -128.663852 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -459.107451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.107451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.444922 (E_RNA) where: Base-Base interactions energy: -345.319 where: short stacking energy: -128.589 Base-Backbone interact. energy: -1.632 local terms energy: -118.494266 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -36.082 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: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -446.091686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.091686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.573688 (E_RNA) where: Base-Base interactions energy: -327.071 where: short stacking energy: -112.955 Base-Backbone interact. energy: 1.878 local terms energy: -127.380349 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -447.959812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.959812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.500255 (E_RNA) where: Base-Base interactions energy: -337.371 where: short stacking energy: -130.161 Base-Backbone interact. energy: 0.839 local terms energy: -120.968816 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -577.662178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.662178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.673600 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.038 local terms energy: -158.029692 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -42.322 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: 28 Temperature: 0.950000 Total energy: -572.926833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.926833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.959958 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.326 local terms energy: -142.600043 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -542.550578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.550578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.272651 (E_RNA) where: Base-Base interactions energy: -403.264 where: short stacking energy: -154.896 Base-Backbone interact. energy: 0.473 local terms energy: -144.481595 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 4.722 (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: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -535.865476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.865476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.176333 (E_RNA) where: Base-Base interactions energy: -379.060 where: short stacking energy: -143.109 Base-Backbone interact. energy: 0.359 local terms energy: -158.184783 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -559.095887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.095887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.263282 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.143 local terms energy: -140.325927 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -514.137984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.137984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.091785 (E_RNA) where: Base-Base interactions energy: -376.510 where: short stacking energy: -138.823 Base-Backbone interact. energy: -0.482 local terms energy: -139.099593 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -464.217053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.217053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.766309 (E_RNA) where: Base-Base interactions energy: -335.920 where: short stacking energy: -123.822 Base-Backbone interact. energy: -2.205 local terms energy: -131.640994 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -453.213490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.213490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.070699 (E_RNA) where: Base-Base interactions energy: -336.717 where: short stacking energy: -127.371 Base-Backbone interact. energy: 0.689 local terms energy: -122.042722 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -457.973182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.973182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.288443 (E_RNA) where: Base-Base interactions energy: -334.322 where: short stacking energy: -126.149 Base-Backbone interact. energy: 1.059 local terms energy: -129.025747 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 4.315 (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: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -439.489948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.489948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.234940 (E_RNA) where: Base-Base interactions energy: -343.489 where: short stacking energy: -116.073 Base-Backbone interact. energy: 1.403 local terms energy: -102.148803 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 4.745 (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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -558.709149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.180633 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.248 local terms energy: -142.124331 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -42.560 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: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -556.133618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.133618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868679 (E_RNA) where: Base-Base interactions energy: -408.719 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.490 local terms energy: -149.659543 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -572.678310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.678310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.149990 (E_RNA) where: Base-Base interactions energy: -426.888 where: short stacking energy: -159.949 Base-Backbone interact. energy: -1.802 local terms energy: -144.460127 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -43.817 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: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -560.491791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.491791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.936327 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.700 local terms energy: -144.204366 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -47.245 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: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -527.661389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.661389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.822799 (E_RNA) where: Base-Base interactions energy: -395.392 where: short stacking energy: -144.905 Base-Backbone interact. energy: 1.904 local terms energy: -135.334417 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -502.809831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.809831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.472420 (E_RNA) where: Base-Base interactions energy: -382.240 where: short stacking energy: -138.124 Base-Backbone interact. energy: -0.403 local terms energy: -120.829174 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -470.425136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.425136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.576686 (E_RNA) where: Base-Base interactions energy: -334.450 where: short stacking energy: -121.567 Base-Backbone interact. energy: -0.615 local terms energy: -139.511900 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 4.152 (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: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -466.646821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.646821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.777147 (E_RNA) where: Base-Base interactions energy: -358.584 where: short stacking energy: -132.601 Base-Backbone interact. energy: -0.660 local terms energy: -110.533626 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -456.330827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.330827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.628587 (E_RNA) where: Base-Base interactions energy: -326.526 where: short stacking energy: -118.655 Base-Backbone interact. energy: 0.293 local terms energy: -134.395178 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -441.798152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.798152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.857785 (E_RNA) where: Base-Base interactions energy: -331.095 where: short stacking energy: -116.281 Base-Backbone interact. energy: -0.512 local terms energy: -112.251422 where: bonds (distance) C4'-P energy: -10.431 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -31.522 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: 30 Temperature: 0.900000 Total energy: -569.670802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.670802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.263725 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.046 local terms energy: -158.718485 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -45.060 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: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -566.344705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.344705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.769533 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.005 local terms energy: -157.725481 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -41.613 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: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -575.475419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.475419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.731888 (E_RNA) where: Base-Base interactions energy: -420.592 where: short stacking energy: -163.221 Base-Backbone interact. energy: 0.383 local terms energy: -155.523207 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -558.040254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.040254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.291979 (E_RNA) where: Base-Base interactions energy: -410.679 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.562 local terms energy: -147.051400 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -43.336 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: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -532.203389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.203389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.830646 (E_RNA) where: Base-Base interactions energy: -394.893 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.036 local terms energy: -141.989148 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -505.040493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.040493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.417236 (E_RNA) where: Base-Base interactions energy: -372.764 where: short stacking energy: -141.985 Base-Backbone interact. energy: 0.907 local terms energy: -136.560829 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -482.043854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.043854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.495938 (E_RNA) where: Base-Base interactions energy: -363.705 where: short stacking energy: -132.974 Base-Backbone interact. energy: 1.160 local terms energy: -123.951053 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 4.452 (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: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -439.939784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.939784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.114935 (E_RNA) where: Base-Base interactions energy: -331.459 where: short stacking energy: -125.369 Base-Backbone interact. energy: 0.334 local terms energy: -113.989859 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 5.175 (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: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -447.782784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.782784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.900651 (E_RNA) where: Base-Base interactions energy: -330.467 where: short stacking energy: -122.144 Base-Backbone interact. energy: 1.286 local terms energy: -124.719409 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 6.118 (S_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: 30 Temperature: 1.350000 Total energy: -443.957433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.957433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.430539 (E_RNA) where: Base-Base interactions energy: -334.788 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.052 local terms energy: -116.590678 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 7.473 (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: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -560.731838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.731838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.692146 (E_RNA) where: Base-Base interactions energy: -413.214 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.362 local terms energy: -150.116181 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -45.519 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: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -579.000196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.000196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404401 (E_RNA) where: Base-Base interactions energy: -418.517 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.432 local terms energy: -160.455743 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -551.421272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.421272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.720495 (E_RNA) where: Base-Base interactions energy: -403.555 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.006 local terms energy: -148.159757 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -38.871 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: 31 Temperature: 1.050000 Total energy: -545.166228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.166228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.171470 (E_RNA) where: Base-Base interactions energy: -407.778 where: short stacking energy: -153.366 Base-Backbone interact. energy: 0.961 local terms energy: -139.353928 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -530.782612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.782612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.378914 (E_RNA) where: Base-Base interactions energy: -398.510 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.003 local terms energy: -136.847899 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -502.401009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.401009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.987294 (E_RNA) where: Base-Base interactions energy: -372.898 where: short stacking energy: -139.967 Base-Backbone interact. energy: -0.089 local terms energy: -131.999642 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -467.078337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.078337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.136764 (E_RNA) where: Base-Base interactions energy: -345.842 where: short stacking energy: -122.585 Base-Backbone interact. energy: -0.007 local terms energy: -123.287741 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -452.756910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.756910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.724197 (E_RNA) where: Base-Base interactions energy: -337.110 where: short stacking energy: -124.444 Base-Backbone interact. energy: 0.511 local terms energy: -122.125880 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -430.408796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.408796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.981199 (E_RNA) where: Base-Base interactions energy: -307.755 where: short stacking energy: -122.674 Base-Backbone interact. energy: -0.398 local terms energy: -127.827851 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -36.987 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: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -449.014044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.014044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.370832 (E_RNA) where: Base-Base interactions energy: -336.415 where: short stacking energy: -112.729 Base-Backbone interact. energy: -0.070 local terms energy: -114.885214 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -585.414779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.414779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.596199 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.973 local terms energy: -164.806818 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -556.499065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.499065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.422129 (E_RNA) where: Base-Base interactions energy: -409.990 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.424 local terms energy: -149.008755 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -557.016417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.016417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.258633 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.125 local terms energy: -147.871839 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -536.513761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.513761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.406284 (E_RNA) where: Base-Base interactions energy: -395.947 where: short stacking energy: -136.822 Base-Backbone interact. energy: -1.349 local terms energy: -140.110834 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -504.067525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.067525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.733002 (E_RNA) where: Base-Base interactions energy: -367.437 where: short stacking energy: -136.259 Base-Backbone interact. energy: -0.666 local terms energy: -139.629960 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -500.366844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.366844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.962021 (E_RNA) where: Base-Base interactions energy: -365.365 where: short stacking energy: -136.079 Base-Backbone interact. energy: 1.212 local terms energy: -138.399156 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -470.829672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.829672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.786518 (E_RNA) where: Base-Base interactions energy: -356.305 where: short stacking energy: -126.421 Base-Backbone interact. energy: -0.034 local terms energy: -119.448259 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -477.129234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.129234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.307827 (E_RNA) where: Base-Base interactions energy: -352.826 where: short stacking energy: -126.803 Base-Backbone interact. energy: -1.166 local terms energy: -127.315954 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 4.179 (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: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -470.255861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.255861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.267978 (E_RNA) where: Base-Base interactions energy: -340.632 where: short stacking energy: -126.340 Base-Backbone interact. energy: -0.120 local terms energy: -132.516887 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -405.436961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.436961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.684057 (E_RNA) where: Base-Base interactions energy: -316.259 where: short stacking energy: -108.715 Base-Backbone interact. energy: 6.245 local terms energy: -101.670287 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 6.247 (S_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: 33 Temperature: 0.900000 Total energy: -588.370830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.370830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.549747 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.867 local terms energy: -162.213258 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -45.738 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: 33 Temperature: 0.950000 Total energy: -567.935816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.935816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.259782 (E_RNA) where: Base-Base interactions energy: -414.075 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.649 local terms energy: -153.535830 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -44.795 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: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -556.401542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.401542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.815720 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -152.601 Base-Backbone interact. energy: -0.040 local terms energy: -145.671496 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -39.546 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: 33 Temperature: 1.050000 Total energy: -522.559163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.559163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.938797 (E_RNA) where: Base-Base interactions energy: -386.528 where: short stacking energy: -140.720 Base-Backbone interact. energy: -0.383 local terms energy: -136.028297 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -545.868853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.868853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.900875 (E_RNA) where: Base-Base interactions energy: -405.078 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.788 local terms energy: -141.034731 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -44.736 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: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -473.804304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.804304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.402023 (E_RNA) where: Base-Base interactions energy: -359.317 where: short stacking energy: -141.138 Base-Backbone interact. energy: -0.172 local terms energy: -118.913034 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -506.007863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.007863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.332696 (E_RNA) where: Base-Base interactions energy: -369.350 where: short stacking energy: -132.889 Base-Backbone interact. energy: -0.560 local terms energy: -137.422826 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -42.017 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: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -467.789076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.789076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.174524 (E_RNA) where: Base-Base interactions energy: -343.303 where: short stacking energy: -128.658 Base-Backbone interact. energy: 0.458 local terms energy: -128.330365 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 3.385 (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: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -468.306332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.306332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.660086 (E_RNA) where: Base-Base interactions energy: -349.166 where: short stacking energy: -136.275 Base-Backbone interact. energy: -0.506 local terms energy: -122.987843 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -414.684485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.684485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.762548 (E_RNA) where: Base-Base interactions energy: -306.638 where: short stacking energy: -105.091 Base-Backbone interact. energy: -0.695 local terms energy: -111.982125 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -575.288358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.288358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.374133 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.615 local terms energy: -150.858582 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -45.316 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: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -570.077722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.077722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.308790 (E_RNA) where: Base-Base interactions energy: -420.039 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.418 local terms energy: -149.851925 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -46.538 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: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -553.047901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.047901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.540860 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.052 local terms energy: -146.266718 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -524.909157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.909157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.836605 (E_RNA) where: Base-Base interactions energy: -392.186 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.633 local terms energy: -137.017347 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -549.808590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.022194 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -146.804 Base-Backbone interact. energy: -1.536 local terms energy: -144.781230 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -486.411953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.411953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.515302 (E_RNA) where: Base-Base interactions energy: -353.330 where: short stacking energy: -122.616 Base-Backbone interact. energy: -0.561 local terms energy: -135.624558 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -488.378172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.378172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.032191 (E_RNA) where: Base-Base interactions energy: -356.733 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.394 local terms energy: -132.905159 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -503.551968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.551968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.326722 (E_RNA) where: Base-Base interactions energy: -380.565 where: short stacking energy: -140.532 Base-Backbone interact. energy: -1.249 local terms energy: -125.795648 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -460.803040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.803040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.873030 (E_RNA) where: Base-Base interactions energy: -337.845 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.489 local terms energy: -125.539744 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -421.818504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.818504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.135390 (E_RNA) where: Base-Base interactions energy: -313.912 where: short stacking energy: -105.550 Base-Backbone interact. energy: -0.280 local terms energy: -110.288447 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -588.013206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.013206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177877 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.289 local terms energy: -156.434758 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -44.430 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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -552.591429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.591429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.501845 (E_RNA) where: Base-Base interactions energy: -404.132 where: short stacking energy: -151.082 Base-Backbone interact. energy: 0.952 local terms energy: -150.322360 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -573.687464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.687464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.816116 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.439 local terms energy: -159.049741 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -43.602 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: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -575.167576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.167576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.672646 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.540 local terms energy: -148.384208 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -523.390083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.390083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.382302 (E_RNA) where: Base-Base interactions energy: -379.923 where: short stacking energy: -152.086 Base-Backbone interact. energy: -0.107 local terms energy: -147.352661 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -499.690728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.690728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.716876 (E_RNA) where: Base-Base interactions energy: -375.960 where: short stacking energy: -138.110 Base-Backbone interact. energy: -0.001 local terms energy: -128.756353 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -35.529 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: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -465.173862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.173862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.805540 (E_RNA) where: Base-Base interactions energy: -336.459 where: short stacking energy: -121.221 Base-Backbone interact. energy: 0.553 local terms energy: -131.898673 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -469.242299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.242299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.250821 (E_RNA) where: Base-Base interactions energy: -345.352 where: short stacking energy: -125.405 Base-Backbone interact. energy: -0.539 local terms energy: -128.359632 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -482.265020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.265020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.387244 (E_RNA) where: Base-Base interactions energy: -362.440 where: short stacking energy: -137.759 Base-Backbone interact. energy: -0.238 local terms energy: -124.661797 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -430.681046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.681046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.781078 (E_RNA) where: Base-Base interactions energy: -322.053 where: short stacking energy: -114.939 Base-Backbone interact. energy: -0.132 local terms energy: -114.596596 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 6.100 (S_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: 36 Temperature: 0.900000 Total energy: -583.438162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.438162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.512054 (E_RNA) where: Base-Base interactions energy: -430.939 where: short stacking energy: -161.973 Base-Backbone interact. energy: -1.259 local terms energy: -151.314933 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -43.322 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: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -556.243511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.243511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.762806 (E_RNA) where: Base-Base interactions energy: -409.328 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.434 local terms energy: -147.001299 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -565.479795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.479795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.501548 (E_RNA) where: Base-Base interactions energy: -421.978 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.883 local terms energy: -144.819313 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -570.173383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.173383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.593314 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.560 local terms energy: -151.839509 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -511.504697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.504697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.912060 (E_RNA) where: Base-Base interactions energy: -374.807 where: short stacking energy: -137.315 Base-Backbone interact. energy: -0.315 local terms energy: -136.790306 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -486.727991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.727991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.753622 (E_RNA) where: Base-Base interactions energy: -369.141 where: short stacking energy: -130.290 Base-Backbone interact. energy: -0.818 local terms energy: -117.794630 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -470.560429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.560429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.503749 (E_RNA) where: Base-Base interactions energy: -345.308 where: short stacking energy: -124.878 Base-Backbone interact. energy: -0.455 local terms energy: -128.740555 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -448.201724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.201724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.498721 (E_RNA) where: Base-Base interactions energy: -331.690 where: short stacking energy: -116.991 Base-Backbone interact. energy: 1.536 local terms energy: -120.344685 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 2.297 (S_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: -448.763526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.763526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.400962 (E_RNA) where: Base-Base interactions energy: -334.673 where: short stacking energy: -119.924 Base-Backbone interact. energy: 0.279 local terms energy: -117.007592 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -449.810061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.810061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.300036 (E_RNA) where: Base-Base interactions energy: -342.552 where: short stacking energy: -123.377 Base-Backbone interact. energy: -0.051 local terms energy: -111.204649 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -577.902495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.902495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.064220 (E_RNA) where: Base-Base interactions energy: -428.090 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.431 local terms energy: -149.543149 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -41.305 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: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -577.521207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.521207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.917930 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -166.165 Base-Backbone interact. energy: -1.628 local terms energy: -150.617723 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -550.817024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.817024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.162250 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -152.912 Base-Backbone interact. energy: 0.153 local terms energy: -144.916816 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -567.837530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.837530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928359 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.665 local terms energy: -146.308828 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -510.643455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.643455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.803897 (E_RNA) where: Base-Base interactions energy: -377.210 where: short stacking energy: -141.524 Base-Backbone interact. energy: -0.067 local terms energy: -133.526492 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -37.377 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: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -497.404625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.404625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.177938 (E_RNA) where: Base-Base interactions energy: -364.701 where: short stacking energy: -135.037 Base-Backbone interact. energy: 7.150 local terms energy: -141.626925 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -463.767397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.767397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.298569 (E_RNA) where: Base-Base interactions energy: -337.437 where: short stacking energy: -132.808 Base-Backbone interact. energy: -1.043 local terms energy: -130.818750 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -436.257313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.257313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.680683 (E_RNA) where: Base-Base interactions energy: -319.226 where: short stacking energy: -107.953 Base-Backbone interact. energy: -0.084 local terms energy: -123.660219 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -440.112307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.112307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.655853 (E_RNA) where: Base-Base interactions energy: -332.181 where: short stacking energy: -127.932 Base-Backbone interact. energy: 1.865 local terms energy: -114.339630 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -473.021485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.021485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.675601 (E_RNA) where: Base-Base interactions energy: -370.916 where: short stacking energy: -137.043 Base-Backbone interact. energy: -0.090 local terms energy: -103.670037 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -581.540870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.540870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.060994 (E_RNA) where: Base-Base interactions energy: -422.173 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.487 local terms energy: -159.400874 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -47.614 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -582.491229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.491229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925569 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.425 local terms energy: -153.966718 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -561.390972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.390972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.716800 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.805 local terms energy: -150.506099 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -46.353 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: 38 Temperature: 1.050000 Total energy: -534.326176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.326176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.261976 (E_RNA) where: Base-Base interactions energy: -389.643 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.871 local terms energy: -144.748122 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -515.148917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.148917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.109004 (E_RNA) where: Base-Base interactions energy: -389.992 where: short stacking energy: -145.669 Base-Backbone interact. energy: 1.216 local terms energy: -128.333041 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -516.037166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.037166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.786375 (E_RNA) where: Base-Base interactions energy: -377.893 where: short stacking energy: -141.764 Base-Backbone interact. energy: 0.481 local terms energy: -140.373879 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -462.120459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.120459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.629889 (E_RNA) where: Base-Base interactions energy: -345.124 where: short stacking energy: -128.926 Base-Backbone interact. energy: -1.429 local terms energy: -119.076924 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -438.079601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.079601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.029405 (E_RNA) where: Base-Base interactions energy: -321.081 where: short stacking energy: -122.895 Base-Backbone interact. energy: 1.353 local terms energy: -127.301321 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 8.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -477.010410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.010410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.634790 (E_RNA) where: Base-Base interactions energy: -348.112 where: short stacking energy: -126.379 Base-Backbone interact. energy: 0.025 local terms energy: -131.052590 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -422.167257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.167257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.528978 (E_RNA) where: Base-Base interactions energy: -313.194 where: short stacking energy: -110.726 Base-Backbone interact. energy: -0.236 local terms energy: -113.099655 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -582.276702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.276702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.599686 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -167.155 Base-Backbone interact. energy: -1.478 local terms energy: -151.342292 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -581.666221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.666221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.673895 (E_RNA) where: Base-Base interactions energy: -422.998 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.531 local terms energy: -158.144311 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -565.882434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.882434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.393069 (E_RNA) where: Base-Base interactions energy: -423.246 where: short stacking energy: -158.489 Base-Backbone interact. energy: -2.167 local terms energy: -140.979188 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -512.218380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.218380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.863487 (E_RNA) where: Base-Base interactions energy: -382.257 where: short stacking energy: -143.083 Base-Backbone interact. energy: -0.733 local terms energy: -130.873488 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -534.962112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.962112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.552716 (E_RNA) where: Base-Base interactions energy: -398.133 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.181 local terms energy: -137.237844 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -40.844 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -516.912212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.912212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.614341 (E_RNA) where: Base-Base interactions energy: -389.346 where: short stacking energy: -142.444 Base-Backbone interact. energy: 0.555 local terms energy: -129.823756 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -479.445452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.445452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.071138 (E_RNA) where: Base-Base interactions energy: -360.651 where: short stacking energy: -135.510 Base-Backbone interact. energy: -0.681 local terms energy: -120.738908 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -495.388198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.388198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.786522 (E_RNA) where: Base-Base interactions energy: -371.360 where: short stacking energy: -139.197 Base-Backbone interact. energy: -0.005 local terms energy: -126.418430 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -446.476654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.476654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.038059 (E_RNA) where: Base-Base interactions energy: -330.126 where: short stacking energy: -113.570 Base-Backbone interact. energy: -1.273 local terms energy: -118.638927 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -435.205266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.205266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.596390 (E_RNA) where: Base-Base interactions energy: -310.976 where: short stacking energy: -118.219 Base-Backbone interact. energy: -0.091 local terms energy: -129.529792 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 5.391 (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: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -583.420429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.420429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.551738 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.125 local terms energy: -159.989698 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -44.793 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: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -578.914732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.914732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.203885 (E_RNA) where: Base-Base interactions energy: -416.974 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.329 local terms energy: -161.901618 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -565.355654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.355654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.159205 (E_RNA) where: Base-Base interactions energy: -419.639 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.101 local terms energy: -146.419148 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -526.034695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.034695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.655534 (E_RNA) where: Base-Base interactions energy: -379.879 where: short stacking energy: -137.608 Base-Backbone interact. energy: -1.501 local terms energy: -147.275993 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -536.091343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.091343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.801184 (E_RNA) where: Base-Base interactions energy: -393.886 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.019 local terms energy: -142.896505 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -508.953776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.953776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.275246 (E_RNA) where: Base-Base interactions energy: -378.879 where: short stacking energy: -138.537 Base-Backbone interact. energy: 1.908 local terms energy: -133.304406 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -504.539952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.539952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.927522 (E_RNA) where: Base-Base interactions energy: -381.733 where: short stacking energy: -139.754 Base-Backbone interact. energy: -0.009 local terms energy: -124.404764 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -463.201012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.201012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.245654 (E_RNA) where: Base-Base interactions energy: -330.676 where: short stacking energy: -126.353 Base-Backbone interact. energy: -1.235 local terms energy: -139.334331 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 8.045 (S_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: 40 Temperature: 1.300000 Total energy: -456.477402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.477402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.539582 (E_RNA) where: Base-Base interactions energy: -332.817 where: short stacking energy: -122.963 Base-Backbone interact. energy: -0.599 local terms energy: -127.123737 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -438.985165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.985165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.339748 (E_RNA) where: Base-Base interactions energy: -318.147 where: short stacking energy: -113.679 Base-Backbone interact. energy: -0.030 local terms energy: -124.162910 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -586.366026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.366026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.770676 (E_RNA) where: Base-Base interactions energy: -430.660 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.608 local terms energy: -155.503012 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -45.429 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: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -587.549781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.549781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.708952 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.353 local terms energy: -161.399821 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -576.319624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.319624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784072 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -160.337 Base-Backbone interact. energy: -1.107 local terms energy: -153.187375 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -43.838 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: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -531.773804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.773804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.416840 (E_RNA) where: Base-Base interactions energy: -387.079 where: short stacking energy: -139.614 Base-Backbone interact. energy: 3.766 local terms energy: -149.104367 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -39.474 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: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -513.794055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.794055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.189990 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -136.308 Base-Backbone interact. energy: 0.558 local terms energy: -137.642898 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 3.396 (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: 41 Temperature: 1.150000 Total energy: -500.846484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.846484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.368979 (E_RNA) where: Base-Base interactions energy: -376.872 where: short stacking energy: -147.858 Base-Backbone interact. energy: -1.092 local terms energy: -124.405135 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -33.736 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -505.952518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.952518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.501717 (E_RNA) where: Base-Base interactions energy: -370.750 where: short stacking energy: -143.840 Base-Backbone interact. energy: 0.262 local terms energy: -137.257370 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -455.123628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.123628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.071426 (E_RNA) where: Base-Base interactions energy: -338.440 where: short stacking energy: -117.970 Base-Backbone interact. energy: 0.415 local terms energy: -119.194296 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -461.008981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.008981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.849998 (E_RNA) where: Base-Base interactions energy: -344.937 where: short stacking energy: -125.111 Base-Backbone interact. energy: -0.246 local terms energy: -123.666496 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -405.699009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.699009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.966668 (E_RNA) where: Base-Base interactions energy: -311.433 where: short stacking energy: -111.485 Base-Backbone interact. energy: 4.008 local terms energy: -106.542013 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 8.268 (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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -583.242501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.242501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.466054 (E_RNA) where: Base-Base interactions energy: -418.988 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.748 local terms energy: -163.729990 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -572.612787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.612787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811613 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -157.963 Base-Backbone interact. energy: 0.585 local terms energy: -151.659391 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -46.489 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: 42 Temperature: 1.000000 Total energy: -568.603095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.477741 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.364 local terms energy: -162.681641 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -46.673 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: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -528.024208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.024208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.656488 (E_RNA) where: Base-Base interactions energy: -392.817 where: short stacking energy: -142.425 Base-Backbone interact. energy: -0.154 local terms energy: -136.684892 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -505.591146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.591146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.314763 (E_RNA) where: Base-Base interactions energy: -367.963 where: short stacking energy: -138.576 Base-Backbone interact. energy: 0.755 local terms energy: -140.106512 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -499.799232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.799232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.909176 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -132.856 Base-Backbone interact. energy: -0.629 local terms energy: -136.260536 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -451.124100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.124100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.842764 (E_RNA) where: Base-Base interactions energy: -344.710 where: short stacking energy: -128.924 Base-Backbone interact. energy: 4.839 local terms energy: -114.971187 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -488.993061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.993061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.192019 (E_RNA) where: Base-Base interactions energy: -367.095 where: short stacking energy: -130.240 Base-Backbone interact. energy: 2.451 local terms energy: -125.548101 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -414.922220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.922220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.332511 (E_RNA) where: Base-Base interactions energy: -304.793 where: short stacking energy: -104.895 Base-Backbone interact. energy: -1.092 local terms energy: -113.447621 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -452.755393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.755393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.010050 (E_RNA) where: Base-Base interactions energy: -339.126 where: short stacking energy: -120.884 Base-Backbone interact. energy: -0.296 local terms energy: -115.588325 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -579.575618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.575618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.687844 (E_RNA) where: Base-Base interactions energy: -416.312 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.624 local terms energy: -162.751655 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -579.670684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.670684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.133720 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.498 local terms energy: -161.607752 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -571.475164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.475164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.721133 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -158.689 Base-Backbone interact. energy: 0.569 local terms energy: -151.840856 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -45.103 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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -543.566926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.566926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.341249 (E_RNA) where: Base-Base interactions energy: -402.281 where: short stacking energy: -149.932 Base-Backbone interact. energy: -0.012 local terms energy: -142.049172 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -507.933442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.933442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.191995 (E_RNA) where: Base-Base interactions energy: -376.930 where: short stacking energy: -129.534 Base-Backbone interact. energy: 2.617 local terms energy: -133.878689 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -39.462 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: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -488.862789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.862789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.726816 (E_RNA) where: Base-Base interactions energy: -363.866 where: short stacking energy: -130.529 Base-Backbone interact. energy: -0.087 local terms energy: -125.773510 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -461.972347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.972347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.476727 (E_RNA) where: Base-Base interactions energy: -353.035 where: short stacking energy: -122.005 Base-Backbone interact. energy: -0.576 local terms energy: -112.865829 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -32.922 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: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -482.906583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.906583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.097048 (E_RNA) where: Base-Base interactions energy: -360.889 where: short stacking energy: -135.619 Base-Backbone interact. energy: 0.745 local terms energy: -123.952830 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -36.727 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -447.064629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.064629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.512461 (E_RNA) where: Base-Base interactions energy: -330.058 where: short stacking energy: -119.694 Base-Backbone interact. energy: -0.109 local terms energy: -121.345246 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 4.448 (S_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: 43 Temperature: 1.350000 Total energy: -460.824105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.824105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.692729 (E_RNA) where: Base-Base interactions energy: -341.357 where: short stacking energy: -131.449 Base-Backbone interact. energy: -0.806 local terms energy: -127.530148 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 8.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -586.606401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.606401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.944109 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -159.188 Base-Backbone interact. energy: 0.646 local terms energy: -164.718146 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -47.340 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: 44 Temperature: 0.950000 Total energy: -582.323212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.323212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.604211 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.965 local terms energy: -154.586544 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -46.886 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -573.568601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.568601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.041006 (E_RNA) where: Base-Base interactions energy: -418.378 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.943 local terms energy: -154.720159 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -45.525 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: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -547.614876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.614876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.396059 (E_RNA) where: Base-Base interactions energy: -398.536 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.327 local terms energy: -149.533707 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -42.639 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: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -484.068469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.068469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.203550 (E_RNA) where: Base-Base interactions energy: -368.347 where: short stacking energy: -142.001 Base-Backbone interact. energy: 2.097 local terms energy: -119.953949 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -35.689 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: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -508.677521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.677521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.710556 (E_RNA) where: Base-Base interactions energy: -368.938 where: short stacking energy: -132.519 Base-Backbone interact. energy: 2.306 local terms energy: -144.078080 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -479.545204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.545204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.830463 (E_RNA) where: Base-Base interactions energy: -352.744 where: short stacking energy: -133.455 Base-Backbone interact. energy: -0.334 local terms energy: -127.752482 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -461.300650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.300650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.416876 (E_RNA) where: Base-Base interactions energy: -340.636 where: short stacking energy: -124.886 Base-Backbone interact. energy: 0.267 local terms energy: -127.048321 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -471.475160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.475160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.127373 (E_RNA) where: Base-Base interactions energy: -346.174 where: short stacking energy: -125.648 Base-Backbone interact. energy: 0.733 local terms energy: -128.686452 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -429.126678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.126678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.534659 (E_RNA) where: Base-Base interactions energy: -317.983 where: short stacking energy: -113.294 Base-Backbone interact. energy: 0.428 local terms energy: -117.979493 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -585.544346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.544346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.851779 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.510 local terms energy: -154.237464 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -579.005880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.433989 (E_RNA) where: Base-Base interactions energy: -426.514 where: short stacking energy: -163.835 Base-Backbone interact. energy: -1.855 local terms energy: -151.065208 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -46.484 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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -575.328613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.328613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.671551 (E_RNA) where: Base-Base interactions energy: -412.266 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.306 local terms energy: -163.098580 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -537.816970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.816970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.099495 (E_RNA) where: Base-Base interactions energy: -397.075 where: short stacking energy: -144.859 Base-Backbone interact. energy: 0.276 local terms energy: -141.300154 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -507.831731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.831731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.734534 (E_RNA) where: Base-Base interactions energy: -378.012 where: short stacking energy: -141.462 Base-Backbone interact. energy: 0.468 local terms energy: -133.190542 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -502.093816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.093816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.878964 (E_RNA) where: Base-Base interactions energy: -377.278 where: short stacking energy: -139.074 Base-Backbone interact. energy: 3.251 local terms energy: -129.852458 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -511.008300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.008300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.447010 (E_RNA) where: Base-Base interactions energy: -365.206 where: short stacking energy: -138.874 Base-Backbone interact. energy: -1.726 local terms energy: -145.515588 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -484.220789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.220789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.201755 (E_RNA) where: Base-Base interactions energy: -357.363 where: short stacking energy: -134.887 Base-Backbone interact. energy: 0.112 local terms energy: -128.950729 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -456.872989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.872989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.562707 (E_RNA) where: Base-Base interactions energy: -339.997 where: short stacking energy: -130.266 Base-Backbone interact. energy: -0.644 local terms energy: -121.921121 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -409.733201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.733201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.774119 (E_RNA) where: Base-Base interactions energy: -294.654 where: short stacking energy: -108.073 Base-Backbone interact. energy: -1.008 local terms energy: -121.111662 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -579.487137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.487137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.634420 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.676 local terms energy: -147.495584 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -583.423259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.423259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.724558 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.501 local terms energy: -158.581982 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -43.849 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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -575.648156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.927688 (E_RNA) where: Base-Base interactions energy: -421.325 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.637 local terms energy: -153.965928 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -46.542 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: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -537.689860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.689860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.374680 (E_RNA) where: Base-Base interactions energy: -391.637 where: short stacking energy: -149.914 Base-Backbone interact. energy: 1.473 local terms energy: -148.211171 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -42.264 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: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -509.642239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.642239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.762981 (E_RNA) where: Base-Base interactions energy: -373.173 where: short stacking energy: -133.932 Base-Backbone interact. energy: -0.058 local terms energy: -137.531746 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -38.980 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -516.690501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.690501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.232949 (E_RNA) where: Base-Base interactions energy: -394.507 where: short stacking energy: -150.802 Base-Backbone interact. energy: 3.129 local terms energy: -131.855013 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -506.655700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.655700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.101189 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -139.657 Base-Backbone interact. energy: 4.905 local terms energy: -132.322510 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -496.233477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.233477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.155126 (E_RNA) where: Base-Base interactions energy: -370.363 where: short stacking energy: -135.954 Base-Backbone interact. energy: -1.283 local terms energy: -125.508362 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -42.004 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: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -436.394014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.394014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.418363 (E_RNA) where: Base-Base interactions energy: -306.271 where: short stacking energy: -111.332 Base-Backbone interact. energy: 0.253 local terms energy: -135.400599 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -436.985611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.985611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.838189 (E_RNA) where: Base-Base interactions energy: -317.254 where: short stacking energy: -113.564 Base-Backbone interact. energy: -0.538 local terms energy: -122.046231 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -578.477782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.477782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.702505 (E_RNA) where: Base-Base interactions energy: -425.584 where: short stacking energy: -156.808 Base-Backbone interact. energy: -1.316 local terms energy: -151.802666 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -579.657178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.657178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.955556 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.366 local terms energy: -154.661691 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -570.618452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.618452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.099770 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.280 local terms energy: -152.142297 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -43.712 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: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -532.626960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.626960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.878984 (E_RNA) where: Base-Base interactions energy: -395.918 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.055 local terms energy: -136.905162 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -41.638 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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -504.561371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.561371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.831375 (E_RNA) where: Base-Base interactions energy: -361.623 where: short stacking energy: -141.877 Base-Backbone interact. energy: -1.095 local terms energy: -147.112823 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -508.941456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.941456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.909975 (E_RNA) where: Base-Base interactions energy: -377.837 where: short stacking energy: -138.138 Base-Backbone interact. energy: -1.143 local terms energy: -131.929135 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -507.978592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.978592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.553313 (E_RNA) where: Base-Base interactions energy: -375.648 where: short stacking energy: -138.727 Base-Backbone interact. energy: -0.018 local terms energy: -133.887804 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -512.979074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.979074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.434268 (E_RNA) where: Base-Base interactions energy: -386.572 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.325 local terms energy: -130.537158 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -38.558 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: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -417.781350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.781350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.885821 (E_RNA) where: Base-Base interactions energy: -310.208 where: short stacking energy: -120.736 Base-Backbone interact. energy: 0.376 local terms energy: -114.054421 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -434.370996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.370996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.288469 (E_RNA) where: Base-Base interactions energy: -318.485 where: short stacking energy: -125.397 Base-Backbone interact. energy: -0.707 local terms energy: -119.096548 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -585.086726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.086726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.288508 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.502 local terms energy: -154.377769 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -576.293580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.293580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.952151 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -164.310 Base-Backbone interact. energy: -1.499 local terms energy: -150.242249 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -573.268512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.268512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.803735 (E_RNA) where: Base-Base interactions energy: -431.132 where: short stacking energy: -162.746 Base-Backbone interact. energy: 0.248 local terms energy: -142.919546 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -43.612 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: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -544.962582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.962582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.375409 (E_RNA) where: Base-Base interactions energy: -403.178 where: short stacking energy: -152.558 Base-Backbone interact. energy: 0.191 local terms energy: -142.388327 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -38.805 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: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -522.585122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.585122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.868627 (E_RNA) where: Base-Base interactions energy: -381.758 where: short stacking energy: -141.263 Base-Backbone interact. energy: 0.184 local terms energy: -142.294408 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -496.880823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.880823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.031891 (E_RNA) where: Base-Base interactions energy: -359.567 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.010 local terms energy: -139.644303 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 2.151 (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: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -516.456674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.456674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.793964 (E_RNA) where: Base-Base interactions energy: -387.536 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.697 local terms energy: -130.561004 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -522.463226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.463226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.372388 (E_RNA) where: Base-Base interactions energy: -382.530 where: short stacking energy: -144.949 Base-Backbone interact. energy: -0.037 local terms energy: -140.805219 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -434.056597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.056597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.814294 (E_RNA) where: Base-Base interactions energy: -333.341 where: short stacking energy: -118.794 Base-Backbone interact. energy: 1.169 local terms energy: -104.938059 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -416.910664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.910664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.576860 (E_RNA) where: Base-Base interactions energy: -314.662 where: short stacking energy: -109.903 Base-Backbone interact. energy: 0.602 local terms energy: -109.516947 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -585.662710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.662710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.892305 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -166.016 Base-Backbone interact. energy: 0.127 local terms energy: -155.527115 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -42.765 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: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -573.654811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.654811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.992302 (E_RNA) where: Base-Base interactions energy: -418.216 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.229 local terms energy: -155.547979 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -45.051 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: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -576.799111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.799111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.036070 (E_RNA) where: Base-Base interactions energy: -423.011 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.311 local terms energy: -153.713978 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -531.084325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.084325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.612376 (E_RNA) where: Base-Base interactions energy: -389.706 where: short stacking energy: -137.878 Base-Backbone interact. energy: -0.713 local terms energy: -141.193592 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -522.177112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.177112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.638250 (E_RNA) where: Base-Base interactions energy: -386.302 where: short stacking energy: -144.797 Base-Backbone interact. energy: 2.664 local terms energy: -143.000744 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 4.461 (S_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: 49 Temperature: 1.150000 Total energy: -532.577968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.577968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.209597 (E_RNA) where: Base-Base interactions energy: -396.942 where: short stacking energy: -154.636 Base-Backbone interact. energy: -1.156 local terms energy: -138.111652 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 3.632 (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: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -493.248284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.248284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.382514 (E_RNA) where: Base-Base interactions energy: -359.935 where: short stacking energy: -138.270 Base-Backbone interact. energy: -0.015 local terms energy: -137.432730 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -515.866820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.866820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.235577 (E_RNA) where: Base-Base interactions energy: -384.782 where: short stacking energy: -143.212 Base-Backbone interact. energy: 1.195 local terms energy: -132.648576 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -40.819 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: 49 Temperature: 1.300000 Total energy: -448.473940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.473940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.754128 (E_RNA) where: Base-Base interactions energy: -345.817 where: short stacking energy: -117.930 Base-Backbone interact. energy: -0.589 local terms energy: -110.872275 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -393.136646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.136646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.050919 (E_RNA) where: Base-Base interactions energy: -283.869 where: short stacking energy: -112.440 Base-Backbone interact. energy: -1.131 local terms energy: -119.051016 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 10.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -583.322930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.322930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.492263 (E_RNA) where: Base-Base interactions energy: -423.889 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.295 local terms energy: -159.307677 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -45.913 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: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -586.268862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.268862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.417949 (E_RNA) where: Base-Base interactions energy: -431.219 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.286 local terms energy: -154.913323 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -43.144 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: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -578.739157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.739157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974009 (E_RNA) where: Base-Base interactions energy: -421.988 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.687 local terms energy: -156.299812 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -531.485856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.485856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.168698 (E_RNA) where: Base-Base interactions energy: -392.235 where: short stacking energy: -146.918 Base-Backbone interact. energy: 1.525 local terms energy: -141.458021 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -534.330719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.330719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.146033 (E_RNA) where: Base-Base interactions energy: -396.603 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.428 local terms energy: -139.115474 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -517.986495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.986495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.712995 (E_RNA) where: Base-Base interactions energy: -386.988 where: short stacking energy: -145.421 Base-Backbone interact. energy: -0.772 local terms energy: -130.952605 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -40.065 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: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -520.424251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.424251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.028257 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -142.580 Base-Backbone interact. energy: 0.423 local terms energy: -126.584203 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -38.046 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: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -479.367898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.367898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.858921 (E_RNA) where: Base-Base interactions energy: -354.417 where: short stacking energy: -128.886 Base-Backbone interact. energy: -0.005 local terms energy: -126.437485 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -36.121 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: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -451.471718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.471718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.551024 (E_RNA) where: Base-Base interactions energy: -328.184 where: short stacking energy: -119.033 Base-Backbone interact. energy: -1.171 local terms energy: -131.197548 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -398.516394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.516394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.532570 (E_RNA) where: Base-Base interactions energy: -294.588 where: short stacking energy: -106.871 Base-Backbone interact. energy: 1.498 local terms energy: -112.443134 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 7.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -586.181775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.181775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.417049 (E_RNA) where: Base-Base interactions energy: -427.709 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.426 local terms energy: -158.282287 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -46.139 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: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -583.743007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.743007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108236 (E_RNA) where: Base-Base interactions energy: -424.692 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.437 local terms energy: -158.979494 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -576.083943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.083943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.251140 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.543 local terms energy: -149.320590 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -45.678 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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -550.026896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.026896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.290983 (E_RNA) where: Base-Base interactions energy: -403.594 where: short stacking energy: -152.676 Base-Backbone interact. energy: -1.124 local terms energy: -145.573314 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -40.031 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: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -537.904177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.904177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.985954 (E_RNA) where: Base-Base interactions energy: -400.386 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.915 local terms energy: -140.684980 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -529.491678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.491678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.834197 (E_RNA) where: Base-Base interactions energy: -385.205 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.249 local terms energy: -144.380904 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -514.182928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.182928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.186020 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -150.857 Base-Backbone interact. energy: 0.197 local terms energy: -125.982923 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -36.721 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: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -491.547584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.547584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.866726 (E_RNA) where: Base-Base interactions energy: -375.352 where: short stacking energy: -137.580 Base-Backbone interact. energy: -0.338 local terms energy: -118.175941 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -447.067926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.067926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.407681 (E_RNA) where: Base-Base interactions energy: -341.354 where: short stacking energy: -128.315 Base-Backbone interact. energy: 5.997 local terms energy: -115.635670 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -390.827928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.827928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.101568 (E_RNA) where: Base-Base interactions energy: -309.713 where: short stacking energy: -114.235 Base-Backbone interact. energy: -0.167 local terms energy: -89.221969 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 8.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -580.612278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.612278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.282012 (E_RNA) where: Base-Base interactions energy: -424.904 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.516 local terms energy: -155.862071 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -45.244 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -584.354021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.354021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.414151 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.258 local terms energy: -154.085004 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -47.335 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: 52 Temperature: 1.000000 Total energy: -577.684817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.684817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.955313 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.650 local terms energy: -151.896429 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -535.479445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.479445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.832060 (E_RNA) where: Base-Base interactions energy: -396.971 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.273 local terms energy: -138.588442 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -548.967214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.988571 (E_RNA) where: Base-Base interactions energy: -399.557 where: short stacking energy: -149.879 Base-Backbone interact. energy: -1.061 local terms energy: -148.370209 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -43.689 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: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -526.377088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.377088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.752114 (E_RNA) where: Base-Base interactions energy: -387.755 where: short stacking energy: -147.395 Base-Backbone interact. energy: 2.007 local terms energy: -141.004525 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -39.713 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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -506.803830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.803830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.083512 (E_RNA) where: Base-Base interactions energy: -376.358 where: short stacking energy: -129.865 Base-Backbone interact. energy: 1.333 local terms energy: -132.058120 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -38.243 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: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -490.851383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.851383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.926346 (E_RNA) where: Base-Base interactions energy: -351.747 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.011 local terms energy: -142.167690 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -470.668362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.668362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.021727 (E_RNA) where: Base-Base interactions energy: -353.731 where: short stacking energy: -128.659 Base-Backbone interact. energy: 4.092 local terms energy: -125.613823 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -426.667072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.667072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.225455 (E_RNA) where: Base-Base interactions energy: -314.095 where: short stacking energy: -120.660 Base-Backbone interact. energy: -0.783 local terms energy: -118.347632 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -583.006697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.006697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474525 (E_RNA) where: Base-Base interactions energy: -426.783 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.708 local terms energy: -155.983622 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -44.732 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: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -585.044873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.044873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.391307 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.397 local terms energy: -159.110511 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -46.388 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: 53 Temperature: 1.000000 Total energy: -584.454515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.516289 (E_RNA) where: Base-Base interactions energy: -426.720 where: short stacking energy: -157.997 Base-Backbone interact. energy: 0.062 local terms energy: -157.858100 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -45.996 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: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -552.988348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.988348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.869222 (E_RNA) where: Base-Base interactions energy: -398.047 where: short stacking energy: -153.769 Base-Backbone interact. energy: 0.510 local terms energy: -157.331994 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -528.128549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.128549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.871345 (E_RNA) where: Base-Base interactions energy: -389.342 where: short stacking energy: -147.361 Base-Backbone interact. energy: 1.384 local terms energy: -140.913278 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -41.082 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: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -524.317147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.317147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.779310 (E_RNA) where: Base-Base interactions energy: -384.259 where: short stacking energy: -139.278 Base-Backbone interact. energy: -0.419 local terms energy: -141.101662 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -533.260876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.260876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.868493 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -148.979 Base-Backbone interact. energy: 5.072 local terms energy: -144.127729 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -43.110 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: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -510.240808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.240808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.399147 (E_RNA) where: Base-Base interactions energy: -375.382 where: short stacking energy: -136.360 Base-Backbone interact. energy: 0.939 local terms energy: -136.955614 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -466.443806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.443806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.806747 (E_RNA) where: Base-Base interactions energy: -351.088 where: short stacking energy: -125.767 Base-Backbone interact. energy: 0.468 local terms energy: -118.767661 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -388.640590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.640590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.604440 (E_RNA) where: Base-Base interactions energy: -277.334 where: short stacking energy: -107.887 Base-Backbone interact. energy: 0.262 local terms energy: -119.532930 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -588.326842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.326842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.372718 (E_RNA) where: Base-Base interactions energy: -423.369 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.729 local terms energy: -164.274767 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -588.978846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.978846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716476 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.241 local terms energy: -160.914361 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -45.305 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -564.785611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.785611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.073368 (E_RNA) where: Base-Base interactions energy: -418.203 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.477 local terms energy: -146.393217 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -45.020 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: 54 Temperature: 1.050000 Total energy: -571.246403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.246403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.596245 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.676 local terms energy: -155.299253 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -44.664 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: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -530.509399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.509399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.247509 (E_RNA) where: Base-Base interactions energy: -394.035 where: short stacking energy: -140.235 Base-Backbone interact. energy: 1.393 local terms energy: -139.605205 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -37.858 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -515.718945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.718945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.389686 (E_RNA) where: Base-Base interactions energy: -368.978 where: short stacking energy: -138.219 Base-Backbone interact. energy: -0.022 local terms energy: -148.389476 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -534.854219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.854219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.300245 (E_RNA) where: Base-Base interactions energy: -402.469 where: short stacking energy: -146.471 Base-Backbone interact. energy: -0.101 local terms energy: -132.729611 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -40.135 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: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -494.853276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.853276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.396696 (E_RNA) where: Base-Base interactions energy: -374.011 where: short stacking energy: -138.389 Base-Backbone interact. energy: -0.025 local terms energy: -122.361095 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -477.200095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.200095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.490212 (E_RNA) where: Base-Base interactions energy: -359.509 where: short stacking energy: -131.718 Base-Backbone interact. energy: 0.722 local terms energy: -121.199212 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -377.777150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.777150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.320472 (E_RNA) where: Base-Base interactions energy: -281.680 where: short stacking energy: -94.805 Base-Backbone interact. energy: -0.239 local terms energy: -109.401488 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 13.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -584.507140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.507140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.760860 (E_RNA) where: Base-Base interactions energy: -426.977 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.231 local terms energy: -157.552990 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -585.459635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.459635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672836 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -163.499 Base-Backbone interact. energy: -1.062 local terms energy: -157.359401 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -570.151124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.151124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.273587 (E_RNA) where: Base-Base interactions energy: -414.486 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.309 local terms energy: -155.478455 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -563.143010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.143010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.733003 (E_RNA) where: Base-Base interactions energy: -410.900 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.396 local terms energy: -152.436836 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -46.676 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: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -524.019212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.019212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.926231 (E_RNA) where: Base-Base interactions energy: -388.953 where: short stacking energy: -141.121 Base-Backbone interact. energy: -0.310 local terms energy: -136.662597 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -535.996334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.996334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.184421 (E_RNA) where: Base-Base interactions energy: -396.600 where: short stacking energy: -144.541 Base-Backbone interact. energy: -0.563 local terms energy: -139.020825 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -40.716 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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -506.097642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.097642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.559452 (E_RNA) where: Base-Base interactions energy: -373.183 where: short stacking energy: -134.656 Base-Backbone interact. energy: 3.399 local terms energy: -137.775520 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -550.664070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.664070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.844315 (E_RNA) where: Base-Base interactions energy: -402.872 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.239 local terms energy: -147.733205 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -45.410 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: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -487.635379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.635379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.995439 (E_RNA) where: Base-Base interactions energy: -362.868 where: short stacking energy: -136.360 Base-Backbone interact. energy: -0.395 local terms energy: -126.732650 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -365.225275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.225275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.183208 (E_RNA) where: Base-Base interactions energy: -274.607 where: short stacking energy: -109.545 Base-Backbone interact. energy: 2.955 local terms energy: -104.531550 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 10.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -592.802930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.292640 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -164.122 Base-Backbone interact. energy: -1.332 local terms energy: -165.991551 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -587.071494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.071494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.419378 (E_RNA) where: Base-Base interactions energy: -426.259 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.332 local terms energy: -160.828896 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -46.444 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -564.686696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.686696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.810083 (E_RNA) where: Base-Base interactions energy: -418.414 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.792 local terms energy: -145.604304 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -45.318 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -561.545429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.545429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.096229 (E_RNA) where: Base-Base interactions energy: -415.303 where: short stacking energy: -157.242 Base-Backbone interact. energy: 0.325 local terms energy: -147.118543 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -40.849 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: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -541.564969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.564969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.693444 (E_RNA) where: Base-Base interactions energy: -404.483 where: short stacking energy: -157.677 Base-Backbone interact. energy: 0.318 local terms energy: -137.527855 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -38.604 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: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -521.099550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.099550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.916905 (E_RNA) where: Base-Base interactions energy: -381.522 where: short stacking energy: -139.883 Base-Backbone interact. energy: 0.299 local terms energy: -140.693888 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -561.795641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.795641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.102236 (E_RNA) where: Base-Base interactions energy: -413.813 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.001 local terms energy: -148.288069 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -512.975525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.975525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.624637 (E_RNA) where: Base-Base interactions energy: -388.351 where: short stacking energy: -144.002 Base-Backbone interact. energy: -0.069 local terms energy: -125.204792 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -485.492942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.492942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.036231 (E_RNA) where: Base-Base interactions energy: -356.029 where: short stacking energy: -130.301 Base-Backbone interact. energy: -0.425 local terms energy: -129.582256 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -37.198 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -373.249332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.249332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.326958 (E_RNA) where: Base-Base interactions energy: -272.838 where: short stacking energy: -102.389 Base-Backbone interact. energy: -0.906 local terms energy: -105.582497 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -590.614315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.614315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.756491 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.586 local terms energy: -163.264940 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -47.991 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: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -585.960520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.960520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.172533 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.104 local terms energy: -164.545895 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.067 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -569.394552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.394552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.701108 (E_RNA) where: Base-Base interactions energy: -412.904 where: short stacking energy: -158.262 Base-Backbone interact. energy: -1.311 local terms energy: -155.486325 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -547.592155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.592155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.900608 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -151.132 Base-Backbone interact. energy: 2.518 local terms energy: -145.294283 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -41.602 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: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -557.343945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.343945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.843831 (E_RNA) where: Base-Base interactions energy: -413.332 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.252 local terms energy: -144.259603 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -41.386 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: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -565.288444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.288444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.505051 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.012 local terms energy: -141.213196 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -526.517392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.517392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.077512 (E_RNA) where: Base-Base interactions energy: -388.603 where: short stacking energy: -138.104 Base-Backbone interact. energy: 0.239 local terms energy: -138.713234 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -41.292 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: 57 Temperature: 1.250000 Total energy: -495.726930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.726930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.214570 (E_RNA) where: Base-Base interactions energy: -365.311 where: short stacking energy: -144.075 Base-Backbone interact. energy: 1.161 local terms energy: -133.064200 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -483.224933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.224933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.567331 (E_RNA) where: Base-Base interactions energy: -361.755 where: short stacking energy: -134.683 Base-Backbone interact. energy: -0.567 local terms energy: -122.244973 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -366.831447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.831447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.979905 (E_RNA) where: Base-Base interactions energy: -259.037 where: short stacking energy: -94.946 Base-Backbone interact. energy: -1.038 local terms energy: -113.905503 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -589.464151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.464151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.498310 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.013 local terms energy: -161.262194 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -583.309454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.309454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.628748 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.699 local terms energy: -158.096501 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -46.699 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: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -570.010807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.010807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.388661 (E_RNA) where: Base-Base interactions energy: -417.577 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.384 local terms energy: -152.428155 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -546.903091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.903091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.704142 (E_RNA) where: Base-Base interactions energy: -397.175 where: short stacking energy: -143.837 Base-Backbone interact. energy: -1.103 local terms energy: -149.426687 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -582.354846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.354846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.713095 (E_RNA) where: Base-Base interactions energy: -429.815 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.001 local terms energy: -152.897025 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.547 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: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -545.789627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.789627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.479747 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.212 local terms energy: -135.574363 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -44.100 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: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -510.552650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.552650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.463325 (E_RNA) where: Base-Base interactions energy: -373.767 where: short stacking energy: -142.736 Base-Backbone interact. energy: -0.224 local terms energy: -137.471692 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -37.784 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: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -502.184413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.184413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.243370 (E_RNA) where: Base-Base interactions energy: -369.894 where: short stacking energy: -134.731 Base-Backbone interact. energy: 4.005 local terms energy: -138.354718 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -494.530873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.530873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.666515 (E_RNA) where: Base-Base interactions energy: -367.640 where: short stacking energy: -133.375 Base-Backbone interact. energy: -0.714 local terms energy: -127.312085 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -367.127171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.127171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.665332 (E_RNA) where: Base-Base interactions energy: -264.511 where: short stacking energy: -90.549 Base-Backbone interact. energy: -0.184 local terms energy: -106.970513 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -21.109 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -596.572537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.572537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.820035 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.003 local terms energy: -159.204682 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -47.732 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: 59 Temperature: 0.950000 Total energy: -585.577909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.105510 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.619 local terms energy: -154.566873 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -43.557 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -578.628275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.628275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801157 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.399 local terms energy: -161.186314 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -45.328 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: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -590.709984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.709984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.534165 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.002 local terms energy: -163.837471 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -532.326248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.326248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.184691 (E_RNA) where: Base-Base interactions energy: -389.067 where: short stacking energy: -144.785 Base-Backbone interact. energy: -1.001 local terms energy: -143.117013 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -39.411 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: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -549.458510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.458510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.680519 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.287 local terms energy: -145.816626 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -43.585 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: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -515.923898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.923898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.416936 (E_RNA) where: Base-Base interactions energy: -384.424 where: short stacking energy: -145.273 Base-Backbone interact. energy: 1.331 local terms energy: -133.324335 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -494.714224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.714224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.226444 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -141.510 Base-Backbone interact. energy: 1.338 local terms energy: -133.382159 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -493.901836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.901836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.079618 (E_RNA) where: Base-Base interactions energy: -370.279 where: short stacking energy: -130.436 Base-Backbone interact. energy: 4.839 local terms energy: -129.639008 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -37.354 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: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -384.260484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.260484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.581475 (E_RNA) where: Base-Base interactions energy: -288.453 where: short stacking energy: -105.525 Base-Backbone interact. energy: -0.632 local terms energy: -104.496306 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -27.571 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: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -594.141333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.141333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336458 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.006 local terms energy: -159.589395 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -583.603176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.603176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891857 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.498 local terms energy: -157.760794 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -591.619197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.619197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.635529 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -171.172 Base-Backbone interact. energy: -0.001 local terms energy: -150.543687 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -564.464940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.464940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.038948 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.869 local terms energy: -159.791801 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -543.409169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.409169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.651361 (E_RNA) where: Base-Base interactions energy: -406.118 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.168 local terms energy: -137.365001 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -41.732 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: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -538.605025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.605025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.491332 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -150.059 Base-Backbone interact. energy: 1.906 local terms energy: -148.055587 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -504.046317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.046317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.271179 (E_RNA) where: Base-Base interactions energy: -376.488 where: short stacking energy: -133.854 Base-Backbone interact. energy: 0.043 local terms energy: -129.826026 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -498.488176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.488176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.359434 (E_RNA) where: Base-Base interactions energy: -379.121 where: short stacking energy: -140.012 Base-Backbone interact. energy: 0.809 local terms energy: -121.048095 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -39.168 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -504.259411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.259411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.595150 (E_RNA) where: Base-Base interactions energy: -376.404 where: short stacking energy: -132.274 Base-Backbone interact. energy: 0.876 local terms energy: -129.067404 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -37.115 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: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -376.919219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.919219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.104074 (E_RNA) where: Base-Base interactions energy: -278.835 where: short stacking energy: -101.303 Base-Backbone interact. energy: -0.280 local terms energy: -105.989004 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -600.340255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.340255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.618926 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.338 local terms energy: -156.659437 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -601.566737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.566737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.784362 (E_RNA) where: Base-Base interactions energy: -440.554 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.418 local terms energy: -160.813062 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -583.675137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.675137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.770242 (E_RNA) where: Base-Base interactions energy: -424.405 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.314 local terms energy: -159.050767 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -572.970176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.970176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.381318 (E_RNA) where: Base-Base interactions energy: -421.711 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.371 local terms energy: -151.299060 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -43.526 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: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -561.479941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.479941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.715849 (E_RNA) where: Base-Base interactions energy: -417.246 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.481 local terms energy: -143.988134 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -46.757 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -514.969458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.969458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.892224 (E_RNA) where: Base-Base interactions energy: -376.753 where: short stacking energy: -139.182 Base-Backbone interact. energy: -0.128 local terms energy: -139.011914 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -38.727 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -522.277471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.277471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.938726 (E_RNA) where: Base-Base interactions energy: -387.627 where: short stacking energy: -144.944 Base-Backbone interact. energy: 0.930 local terms energy: -136.241766 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -43.867 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: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -503.761719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.761719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.154556 (E_RNA) where: Base-Base interactions energy: -372.838 where: short stacking energy: -129.096 Base-Backbone interact. energy: -0.669 local terms energy: -130.647036 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -38.702 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: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -469.527911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.527911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.848141 (E_RNA) where: Base-Base interactions energy: -348.897 where: short stacking energy: -129.435 Base-Backbone interact. energy: 1.173 local terms energy: -125.123446 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -378.542327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.542327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.474357 (E_RNA) where: Base-Base interactions energy: -287.342 where: short stacking energy: -102.522 Base-Backbone interact. energy: 0.545 local terms energy: -98.677070 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -593.252881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.310777 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.264 local terms energy: -158.750826 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -593.239997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.239997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.735686 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.043 local terms energy: -164.371395 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -575.219823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.219823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.475765 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.187 local terms energy: -158.610531 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -566.719909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.719909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.077016 (E_RNA) where: Base-Base interactions energy: -413.648 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.288 local terms energy: -153.141506 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -43.824 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: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -516.951319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.951319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.517182 (E_RNA) where: Base-Base interactions energy: -373.029 where: short stacking energy: -146.394 Base-Backbone interact. energy: 0.554 local terms energy: -147.042090 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -553.600001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.600001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.821366 (E_RNA) where: Base-Base interactions energy: -414.510 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.132 local terms energy: -139.179399 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -45.985 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: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -532.491379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.491379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663269 (E_RNA) where: Base-Base interactions energy: -390.119 where: short stacking energy: -140.900 Base-Backbone interact. energy: 1.659 local terms energy: -144.203933 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -38.472 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: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -498.401818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.401818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.193915 (E_RNA) where: Base-Base interactions energy: -367.738 where: short stacking energy: -142.992 Base-Backbone interact. energy: 1.372 local terms energy: -132.828594 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -487.518119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.518119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.880106 (E_RNA) where: Base-Base interactions energy: -353.305 where: short stacking energy: -139.455 Base-Backbone interact. energy: -0.216 local terms energy: -137.359153 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 3.362 (S_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: 62 Temperature: 1.350000 Total energy: -363.349195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.349195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.526100 (E_RNA) where: Base-Base interactions energy: -278.617 where: short stacking energy: -97.813 Base-Backbone interact. energy: -0.270 local terms energy: -96.639095 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 12.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -608.778990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.778990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.839391 (E_RNA) where: Base-Base interactions energy: -445.924 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.580 local terms energy: -162.335948 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.418 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: 63 Temperature: 0.950000 Total energy: -593.818438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.818438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.034061 (E_RNA) where: Base-Base interactions energy: -433.223 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.320 local terms energy: -160.490704 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -49.358 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: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -574.425783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.425783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794719 (E_RNA) where: Base-Base interactions energy: -423.343 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.218 local terms energy: -152.153203 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -558.527016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.527016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.538495 (E_RNA) where: Base-Base interactions energy: -402.687 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.492 local terms energy: -155.359610 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -45.739 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: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -512.169351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.169351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.988111 (E_RNA) where: Base-Base interactions energy: -383.329 where: short stacking energy: -136.099 Base-Backbone interact. energy: 2.213 local terms energy: -131.872785 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -38.149 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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -561.640491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.640491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.272700 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.189 local terms energy: -151.259726 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -43.447 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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -525.754923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.754923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.128193 (E_RNA) where: Base-Base interactions energy: -386.885 where: short stacking energy: -146.696 Base-Backbone interact. energy: 1.994 local terms energy: -141.825321 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -514.409907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.409907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.739050 (E_RNA) where: Base-Base interactions energy: -385.241 where: short stacking energy: -143.679 Base-Backbone interact. energy: 2.163 local terms energy: -131.660905 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -38.141 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: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -489.023940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.023940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.191783 (E_RNA) where: Base-Base interactions energy: -358.124 where: short stacking energy: -136.235 Base-Backbone interact. energy: 0.503 local terms energy: -135.571270 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -365.464494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.464494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.111639 (E_RNA) where: Base-Base interactions energy: -280.202 where: short stacking energy: -104.467 Base-Backbone interact. energy: -0.630 local terms energy: -93.279134 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -605.717748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.717748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.181261 (E_RNA) where: Base-Base interactions energy: -440.612 where: short stacking energy: -172.393 Base-Backbone interact. energy: -0.042 local terms energy: -165.527239 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -47.534 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -588.694654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.694654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004507 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.001 local terms energy: -159.356148 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -577.353395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.353395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.550014 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.258 local terms energy: -148.299845 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -557.446633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.446633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.813497 (E_RNA) where: Base-Base interactions energy: -416.190 where: short stacking energy: -153.669 Base-Backbone interact. energy: -0.275 local terms energy: -141.348665 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -41.737 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: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -550.235615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.235615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.742376 (E_RNA) where: Base-Base interactions energy: -409.138 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.570 local terms energy: -141.034011 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -508.779567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.779567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.190402 (E_RNA) where: Base-Base interactions energy: -371.174 where: short stacking energy: -138.488 Base-Backbone interact. energy: -0.083 local terms energy: -138.933599 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -526.632380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.632380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.085942 (E_RNA) where: Base-Base interactions energy: -389.484 where: short stacking energy: -139.010 Base-Backbone interact. energy: 1.148 local terms energy: -138.750193 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -39.811 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: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -500.050059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.050059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.835467 (E_RNA) where: Base-Base interactions energy: -369.050 where: short stacking energy: -139.780 Base-Backbone interact. energy: -0.973 local terms energy: -133.812445 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -496.688704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.688704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.610013 (E_RNA) where: Base-Base interactions energy: -365.200 where: short stacking energy: -138.023 Base-Backbone interact. energy: 1.707 local terms energy: -134.117098 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -38.742 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -375.145274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.145274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.585045 (E_RNA) where: Base-Base interactions energy: -287.703 where: short stacking energy: -104.133 Base-Backbone interact. energy: -0.836 local terms energy: -92.046063 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 5.440 (S_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: -602.730751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.730751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.925927 (E_RNA) where: Base-Base interactions energy: -436.646 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.003 local terms energy: -166.276377 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -598.424827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.424827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.996325 (E_RNA) where: Base-Base interactions energy: -440.519 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.049 local terms energy: -158.428135 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -49.404 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: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -568.185663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.185663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.524628 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.341 local terms energy: -145.476771 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -44.748 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: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -566.862489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.862489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.358218 (E_RNA) where: Base-Base interactions energy: -412.458 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.350 local terms energy: -154.551009 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -43.961 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: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -557.986197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.986197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.853258 (E_RNA) where: Base-Base interactions energy: -414.757 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.126 local terms energy: -143.969802 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -45.050 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: 65 Temperature: 1.150000 Total energy: -521.257800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.257800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.226082 (E_RNA) where: Base-Base interactions energy: -390.427 where: short stacking energy: -137.051 Base-Backbone interact. energy: 4.832 local terms energy: -138.630924 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -509.868014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.868014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.437569 (E_RNA) where: Base-Base interactions energy: -363.601 where: short stacking energy: -131.908 Base-Backbone interact. energy: -0.054 local terms energy: -146.782492 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -499.072021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.072021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.691857 (E_RNA) where: Base-Base interactions energy: -366.739 where: short stacking energy: -139.246 Base-Backbone interact. energy: 1.820 local terms energy: -135.772903 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -496.470147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.470147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.886524 (E_RNA) where: Base-Base interactions energy: -378.742 where: short stacking energy: -131.799 Base-Backbone interact. energy: 0.488 local terms energy: -123.632197 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -373.496249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.496249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.371361 (E_RNA) where: Base-Base interactions energy: -266.684 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.176 local terms energy: -111.511453 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 4.875 (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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -609.353565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.353565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.928477 (E_RNA) where: Base-Base interactions energy: -436.358 where: short stacking energy: -172.621 Base-Backbone interact. energy: -0.002 local terms energy: -173.569318 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -53.647 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -597.668840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.668840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.842674 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.285 local terms energy: -165.737112 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -564.878131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.878131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.151788 (E_RNA) where: Base-Base interactions energy: -411.364 where: short stacking energy: -151.591 Base-Backbone interact. energy: -0.674 local terms energy: -153.113328 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -559.809347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.809347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.439631 (E_RNA) where: Base-Base interactions energy: -407.131 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.301 local terms energy: -153.007305 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -559.222625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.222625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.451494 (E_RNA) where: Base-Base interactions energy: -413.231 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.944 local terms energy: -145.276547 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -46.299 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -527.945018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.945018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.120422 (E_RNA) where: Base-Base interactions energy: -393.208 where: short stacking energy: -148.384 Base-Backbone interact. energy: 2.303 local terms energy: -137.215658 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -37.789 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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -528.543783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.543783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.920890 (E_RNA) where: Base-Base interactions energy: -389.802 where: short stacking energy: -146.043 Base-Backbone interact. energy: 1.063 local terms energy: -140.182209 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -39.917 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: 66 Temperature: 1.250000 Total energy: -498.970439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.970439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.951040 (E_RNA) where: Base-Base interactions energy: -363.990 where: short stacking energy: -142.153 Base-Backbone interact. energy: -0.304 local terms energy: -137.657877 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 2.981 (S_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: 66 Temperature: 1.300000 Total energy: -491.598839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.598839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.672572 (E_RNA) where: Base-Base interactions energy: -358.285 where: short stacking energy: -138.827 Base-Backbone interact. energy: -0.027 local terms energy: -134.359919 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -37.557 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: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -342.862728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.862728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.607159 (E_RNA) where: Base-Base interactions energy: -248.985 where: short stacking energy: -88.284 Base-Backbone interact. energy: -0.264 local terms energy: -102.357982 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -605.934120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.934120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.321565 (E_RNA) where: Base-Base interactions energy: -440.675 where: short stacking energy: -172.831 Base-Backbone interact. energy: -0.122 local terms energy: -165.524055 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -590.372792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.372792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.924865 (E_RNA) where: Base-Base interactions energy: -422.386 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.077 local terms energy: -168.462480 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -49.558 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: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -563.325768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.325768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.626074 (E_RNA) where: Base-Base interactions energy: -413.829 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.474 local terms energy: -149.323337 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -44.786 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: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -555.950892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.950892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.391156 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.341 local terms energy: -143.224880 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -547.713488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.713488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.136487 (E_RNA) where: Base-Base interactions energy: -402.745 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.922 local terms energy: -144.469463 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -46.512 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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -521.537233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.537233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.111500 (E_RNA) where: Base-Base interactions energy: -391.330 where: short stacking energy: -147.215 Base-Backbone interact. energy: -0.208 local terms energy: -130.573539 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -36.373 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: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -524.933867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.933867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.514320 (E_RNA) where: Base-Base interactions energy: -393.531 where: short stacking energy: -145.649 Base-Backbone interact. energy: 0.441 local terms energy: -132.424380 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -37.114 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: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -490.867882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.867882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.431292 (E_RNA) where: Base-Base interactions energy: -365.011 where: short stacking energy: -137.190 Base-Backbone interact. energy: -0.803 local terms energy: -126.617263 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 1.563 (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: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -482.190500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.190500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.502290 (E_RNA) where: Base-Base interactions energy: -355.422 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.758 local terms energy: -130.322562 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 4.312 (S_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: 67 Temperature: 1.350000 Total energy: -357.914094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.914094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.126787 (E_RNA) where: Base-Base interactions energy: -253.576 where: short stacking energy: -98.105 Base-Backbone interact. energy: 0.053 local terms energy: -114.603866 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -24.237 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: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -598.998807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.998807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.172736 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.576 local terms energy: -157.703428 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -592.885581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.885581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.036290 (E_RNA) where: Base-Base interactions energy: -441.535 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.001 local terms energy: -151.500145 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.126 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: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -575.989267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.989267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368567 (E_RNA) where: Base-Base interactions energy: -421.051 where: short stacking energy: -157.297 Base-Backbone interact. energy: 0.470 local terms energy: -155.787548 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -568.562647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.562647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.839692 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.066 local terms energy: -146.115156 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -46.663 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -520.044059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.044059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.334340 (E_RNA) where: Base-Base interactions energy: -390.643 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.930 local terms energy: -128.761419 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -41.059 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: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -547.077612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.077612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.008783 (E_RNA) where: Base-Base interactions energy: -402.684 where: short stacking energy: -157.098 Base-Backbone interact. energy: 0.101 local terms energy: -145.425752 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -525.573203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.573203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.219132 (E_RNA) where: Base-Base interactions energy: -388.912 where: short stacking energy: -149.496 Base-Backbone interact. energy: -1.912 local terms energy: -135.395140 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -510.544524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.544524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.088211 (E_RNA) where: Base-Base interactions energy: -373.464 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.057 local terms energy: -137.566784 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -33.985 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: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -498.221075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.221075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.800884 (E_RNA) where: Base-Base interactions energy: -373.824 where: short stacking energy: -136.054 Base-Backbone interact. energy: -0.735 local terms energy: -124.242731 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -38.382 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: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -371.395606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.395606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.435735 (E_RNA) where: Base-Base interactions energy: -275.342 where: short stacking energy: -100.615 Base-Backbone interact. energy: 3.192 local terms energy: -104.285897 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -599.318670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.318670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.737310 (E_RNA) where: Base-Base interactions energy: -440.454 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.126 local terms energy: -159.156953 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -48.991 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -595.414751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.414751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.720210 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.015 local terms energy: -165.044212 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -570.811636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.811636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.964828 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.367 local terms energy: -144.306300 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -44.030 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: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -574.263448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.263448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.532457 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.112 local terms energy: -155.422754 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -533.785660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.785660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.131743 (E_RNA) where: Base-Base interactions energy: -398.423 where: short stacking energy: -148.185 Base-Backbone interact. energy: 1.000 local terms energy: -136.709148 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -40.140 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: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -549.733280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.733280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.032799 (E_RNA) where: Base-Base interactions energy: -408.317 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.826 local terms energy: -142.172525 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -540.032009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.032009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.433172 (E_RNA) where: Base-Base interactions energy: -394.486 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.754 local terms energy: -145.193830 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -42.356 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: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -506.110972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.110972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.901408 (E_RNA) where: Base-Base interactions energy: -374.643 where: short stacking energy: -135.938 Base-Backbone interact. energy: -0.029 local terms energy: -132.229367 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -38.369 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: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -486.285142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.285142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.687261 (E_RNA) where: Base-Base interactions energy: -360.302 where: short stacking energy: -132.712 Base-Backbone interact. energy: 3.359 local terms energy: -130.744585 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -38.430 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -332.714336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.714336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.223611 (E_RNA) where: Base-Base interactions energy: -246.887 where: short stacking energy: -82.446 Base-Backbone interact. energy: 0.335 local terms energy: -102.671047 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 16.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -604.028992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.028992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.093672 (E_RNA) where: Base-Base interactions energy: -437.561 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.001 local terms energy: -166.532055 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -595.925731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.925731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.062344 (E_RNA) where: Base-Base interactions energy: -432.413 where: short stacking energy: -170.364 Base-Backbone interact. energy: -0.001 local terms energy: -163.647563 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -582.543826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.003623 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.002 local terms energy: -156.212388 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.879 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -560.452597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.452597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.974708 (E_RNA) where: Base-Base interactions energy: -415.535 where: short stacking energy: -157.849 Base-Backbone interact. energy: -1.027 local terms energy: -144.412872 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -551.955116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.955116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.143514 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.323 local terms energy: -139.078852 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -43.878 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: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -531.613422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.613422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.801698 (E_RNA) where: Base-Base interactions energy: -405.384 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.135 local terms energy: -126.282985 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -38.211 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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -500.270476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.270476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.328998 (E_RNA) where: Base-Base interactions energy: -370.160 where: short stacking energy: -142.487 Base-Backbone interact. energy: 2.759 local terms energy: -133.928079 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -525.065811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.065811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.721901 (E_RNA) where: Base-Base interactions energy: -388.702 where: short stacking energy: -142.587 Base-Backbone interact. energy: 1.367 local terms energy: -138.386635 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -40.951 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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -489.563350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.563350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.591965 (E_RNA) where: Base-Base interactions energy: -361.869 where: short stacking energy: -132.624 Base-Backbone interact. energy: -0.044 local terms energy: -129.678778 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -355.809268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.809268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.678551 (E_RNA) where: Base-Base interactions energy: -286.616 where: short stacking energy: -96.648 Base-Backbone interact. energy: 7.096 local terms energy: -83.158385 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -597.528265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.528265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.841027 (E_RNA) where: Base-Base interactions energy: -434.173 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.003 local terms energy: -163.665134 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -596.229889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.229889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.328341 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.002 local terms energy: -154.987813 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -585.965323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.965323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.242573 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.163 local terms energy: -162.770291 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -575.637754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.637754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.812309 (E_RNA) where: Base-Base interactions energy: -421.064 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.824 local terms energy: -153.924092 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -45.137 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: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -556.732547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.732547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.981064 (E_RNA) where: Base-Base interactions energy: -405.152 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.480 local terms energy: -151.466955 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -511.619460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.619460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.627046 (E_RNA) where: Base-Base interactions energy: -379.015 where: short stacking energy: -139.560 Base-Backbone interact. energy: 0.151 local terms energy: -133.762514 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -501.254415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.254415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.049160 (E_RNA) where: Base-Base interactions energy: -373.987 where: short stacking energy: -137.108 Base-Backbone interact. energy: 2.191 local terms energy: -130.253413 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -40.174 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: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -498.573601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.573601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.618658 (E_RNA) where: Base-Base interactions energy: -356.644 where: short stacking energy: -136.738 Base-Backbone interact. energy: 1.316 local terms energy: -144.289834 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -506.481331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.481331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.323158 (E_RNA) where: Base-Base interactions energy: -379.465 where: short stacking energy: -141.445 Base-Backbone interact. energy: -0.455 local terms energy: -127.403134 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -39.153 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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -376.643664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.643664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.163723 (E_RNA) where: Base-Base interactions energy: -280.780 where: short stacking energy: -100.886 Base-Backbone interact. energy: 8.825 local terms energy: -110.209186 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -591.418229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.883704 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.124 local terms energy: -150.287613 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -597.220345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.220345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.391437 (E_RNA) where: Base-Base interactions energy: -440.830 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.125 local terms energy: -156.436114 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -48.053 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: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -577.148899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.148899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.252389 (E_RNA) where: Base-Base interactions energy: -421.008 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.757 local terms energy: -155.487208 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -576.181578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.181578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310830 (E_RNA) where: Base-Base interactions energy: -422.971 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.241 local terms energy: -153.098519 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -48.331 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: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -536.372157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.372157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.902325 (E_RNA) where: Base-Base interactions energy: -388.482 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.082 local terms energy: -148.338088 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -38.050 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: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -549.232314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.232314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.741240 (E_RNA) where: Base-Base interactions energy: -405.410 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.558 local terms energy: -144.024132 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -495.579856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.579856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.375826 (E_RNA) where: Base-Base interactions energy: -366.639 where: short stacking energy: -132.419 Base-Backbone interact. energy: 4.220 local terms energy: -133.956661 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -34.998 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: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -488.071983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.071983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.691838 (E_RNA) where: Base-Base interactions energy: -365.325 where: short stacking energy: -131.031 Base-Backbone interact. energy: 0.330 local terms energy: -123.697476 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -501.524985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.524985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.211117 (E_RNA) where: Base-Base interactions energy: -373.647 where: short stacking energy: -134.294 Base-Backbone interact. energy: -0.218 local terms energy: -128.346542 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -35.500 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: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -352.869403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.869403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.357065 (E_RNA) where: Base-Base interactions energy: -264.534 where: short stacking energy: -93.976 Base-Backbone interact. energy: 7.161 local terms energy: -108.983823 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 13.488 (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: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -598.150627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.330427 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.004 local terms energy: -156.292520 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -593.044769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.044769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.594556 (E_RNA) where: Base-Base interactions energy: -428.545 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.124 local terms energy: -164.925081 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -47.986 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: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -573.087498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.087498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.353664 (E_RNA) where: Base-Base interactions energy: -413.933 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.566 local terms energy: -158.854495 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -46.044 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: 73 Temperature: 1.050000 Total energy: -541.632779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.632779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.698629 (E_RNA) where: Base-Base interactions energy: -387.136 where: short stacking energy: -146.537 Base-Backbone interact. energy: -0.557 local terms energy: -155.004936 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -566.970205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.970205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093305 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.000 local terms energy: -159.960921 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -47.669 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: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -551.822897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.822897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.796549 (E_RNA) where: Base-Base interactions energy: -412.424 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.285 local terms energy: -140.546077 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -517.020734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.020734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.348251 (E_RNA) where: Base-Base interactions energy: -376.326 where: short stacking energy: -139.806 Base-Backbone interact. energy: 1.098 local terms energy: -143.120357 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -510.541821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.541821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.271926 (E_RNA) where: Base-Base interactions energy: -380.232 where: short stacking energy: -132.647 Base-Backbone interact. energy: -0.060 local terms energy: -130.979888 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -38.969 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: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -488.622109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.622109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.355753 (E_RNA) where: Base-Base interactions energy: -366.757 where: short stacking energy: -131.829 Base-Backbone interact. energy: 2.798 local terms energy: -125.397331 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -31.380 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: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -319.307488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.307488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.157021 (E_RNA) where: Base-Base interactions energy: -236.016 where: short stacking energy: -79.790 Base-Backbone interact. energy: 1.393 local terms energy: -90.534704 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -15.789 Dist. restrs. and SS energy: 5.850 (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: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -605.341344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.341344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.590340 (E_RNA) where: Base-Base interactions energy: -445.216 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.000 local terms energy: -160.373616 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -592.557167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.557167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.866697 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.000 local terms energy: -165.513931 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -558.190299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.190299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.690422 (E_RNA) where: Base-Base interactions energy: -407.584 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.210 local terms energy: -150.896149 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -560.373682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.373682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.814187 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.180 local terms energy: -147.144429 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -564.756650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.756650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.404813 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.237 local terms energy: -147.825862 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -46.414 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: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -561.971847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.971847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.268706 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.290 local terms energy: -153.832573 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -48.661 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: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -515.484100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.484100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.100496 (E_RNA) where: Base-Base interactions energy: -391.703 where: short stacking energy: -145.280 Base-Backbone interact. energy: 5.782 local terms energy: -131.179226 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -41.142 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: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -503.885553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.885553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.472675 (E_RNA) where: Base-Base interactions energy: -368.232 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.181 local terms energy: -137.059515 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -471.370670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.370670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.126898 (E_RNA) where: Base-Base interactions energy: -344.729 where: short stacking energy: -124.389 Base-Backbone interact. energy: 0.984 local terms energy: -128.381609 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -34.869 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -376.672733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.672733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.923996 (E_RNA) where: Base-Base interactions energy: -274.651 where: short stacking energy: -96.311 Base-Backbone interact. energy: 3.102 local terms energy: -112.374929 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -604.442170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.442170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.718163 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.000 local terms energy: -172.966159 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -553.766814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.766814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.911052 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -159.926 Base-Backbone interact. energy: 3.143 local terms energy: -138.171365 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -37.845 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -589.035089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.035089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.747259 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.636 local terms energy: -153.901788 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -48.615 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: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -570.276874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.276874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.390020 (E_RNA) where: Base-Base interactions energy: -420.660 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.158 local terms energy: -149.571676 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -45.130 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: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -563.829485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.829485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.064352 (E_RNA) where: Base-Base interactions energy: -409.125 where: short stacking energy: -151.718 Base-Backbone interact. energy: -0.081 local terms energy: -154.858749 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -519.303508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.303508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.249127 (E_RNA) where: Base-Base interactions energy: -386.931 where: short stacking energy: -140.753 Base-Backbone interact. energy: 1.487 local terms energy: -134.805086 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -553.860754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.860754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.950970 (E_RNA) where: Base-Base interactions energy: -403.666 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.003 local terms energy: -151.281760 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -46.888 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: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -503.731331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.731331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.944737 (E_RNA) where: Base-Base interactions energy: -382.434 where: short stacking energy: -143.126 Base-Backbone interact. energy: 0.866 local terms energy: -124.376181 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -472.459259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.459259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.319733 (E_RNA) where: Base-Base interactions energy: -352.963 where: short stacking energy: -131.897 Base-Backbone interact. energy: 1.680 local terms energy: -123.036745 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -369.650045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.650045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.561610 (E_RNA) where: Base-Base interactions energy: -282.720 where: short stacking energy: -100.851 Base-Backbone interact. energy: -0.693 local terms energy: -93.149113 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 6.912 (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: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -605.430702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.430702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.570977 (E_RNA) where: Base-Base interactions energy: -440.644 where: short stacking energy: -167.156 Base-Backbone interact. energy: 1.631 local terms energy: -166.557207 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.376 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: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -558.313119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.313119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.676848 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -160.893 Base-Backbone interact. energy: 1.916 local terms energy: -145.530290 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -595.664743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.664743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.888295 (E_RNA) where: Base-Base interactions energy: -434.657 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.000 local terms energy: -161.231170 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -51.067 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: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -577.390372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.390372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.828001 (E_RNA) where: Base-Base interactions energy: -421.927 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.231 local terms energy: -155.669711 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -45.977 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: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -558.478991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.478991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.855208 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.068 local terms energy: -143.229579 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -46.686 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: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -526.671640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.671640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.914304 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.390 local terms energy: -132.057263 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -560.542208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.542208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.116638 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.001 local terms energy: -149.768842 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -47.406 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -503.497372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.497372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.863755 (E_RNA) where: Base-Base interactions energy: -376.045 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.078 local terms energy: -128.740367 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -34.748 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: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -500.387751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.387751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.771892 (E_RNA) where: Base-Base interactions energy: -362.892 where: short stacking energy: -136.452 Base-Backbone interact. energy: 0.350 local terms energy: -139.229582 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -412.794175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.794175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.897710 (E_RNA) where: Base-Base interactions energy: -298.881 where: short stacking energy: -105.026 Base-Backbone interact. energy: -0.361 local terms energy: -114.655052 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -609.207382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.207382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.496760 (E_RNA) where: Base-Base interactions energy: -440.934 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.000 local terms energy: -168.562409 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -597.520047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.520047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.801811 (E_RNA) where: Base-Base interactions energy: -428.360 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.122 local terms energy: -169.319114 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -565.213618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.213618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.543570 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.484 local terms energy: -149.851420 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -43.193 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: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -577.326363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638441 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -162.445 Base-Backbone interact. energy: 0.840 local terms energy: -162.547571 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -556.841184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.841184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.074809 (E_RNA) where: Base-Base interactions energy: -412.657 where: short stacking energy: -154.564 Base-Backbone interact. energy: -1.284 local terms energy: -143.134355 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -42.920 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: 77 Temperature: 1.150000 Total energy: -561.965211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.965211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.190885 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.218 local terms energy: -146.657881 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -497.102691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.102691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.625395 (E_RNA) where: Base-Base interactions energy: -371.901 where: short stacking energy: -136.910 Base-Backbone interact. energy: 2.411 local terms energy: -129.134814 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -37.471 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: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -504.096658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.096658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.147514 (E_RNA) where: Base-Base interactions energy: -367.467 where: short stacking energy: -146.119 Base-Backbone interact. energy: 1.172 local terms energy: -139.852125 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -498.257294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.257294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.743603 (E_RNA) where: Base-Base interactions energy: -359.792 where: short stacking energy: -133.024 Base-Backbone interact. energy: -0.808 local terms energy: -140.143772 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -409.881751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.881751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.128049 (E_RNA) where: Base-Base interactions energy: -299.833 where: short stacking energy: -103.851 Base-Backbone interact. energy: 2.465 local terms energy: -116.759272 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 4.246 (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: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -609.435472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.435472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.726825 (E_RNA) where: Base-Base interactions energy: -436.210 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.001 local terms energy: -173.515482 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -52.410 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -597.429852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.563461 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.003 local terms energy: -157.475031 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -50.521 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: 78 Temperature: 1.000000 Total energy: -582.400833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.400833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.652192 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.586 local terms energy: -159.390165 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -557.650648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.650648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.868295 (E_RNA) where: Base-Base interactions energy: -419.198 where: short stacking energy: -158.608 Base-Backbone interact. energy: 1.242 local terms energy: -139.912377 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -42.245 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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -572.102027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.102027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.165929 (E_RNA) where: Base-Base interactions energy: -435.785 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.003 local terms energy: -136.378660 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -48.020 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: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -548.989593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.989593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.223399 (E_RNA) where: Base-Base interactions energy: -399.586 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.856 local terms energy: -148.781314 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -44.030 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: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -512.792381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.792381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.304308 (E_RNA) where: Base-Base interactions energy: -383.558 where: short stacking energy: -144.835 Base-Backbone interact. energy: 2.481 local terms energy: -132.227623 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -514.535314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.535314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.667959 (E_RNA) where: Base-Base interactions energy: -379.686 where: short stacking energy: -137.090 Base-Backbone interact. energy: 2.896 local terms energy: -139.877836 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -482.941850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.941850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.745805 (E_RNA) where: Base-Base interactions energy: -354.176 where: short stacking energy: -140.021 Base-Backbone interact. energy: 0.514 local terms energy: -131.084624 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -39.329 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: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -403.467032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.467032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.179405 (E_RNA) where: Base-Base interactions energy: -294.192 where: short stacking energy: -110.504 Base-Backbone interact. energy: -0.478 local terms energy: -115.509972 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 6.712 (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: 79 Temperature: 0.900000 Total energy: -604.949931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.949931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.497630 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.001 local terms energy: -170.812395 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -590.213266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.213266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.656537 (E_RNA) where: Base-Base interactions energy: -431.258 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.012 local terms energy: -159.386991 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -48.768 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: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -592.331062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.331062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.544554 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.576 local terms energy: -163.284698 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -48.370 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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -573.758234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.758234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.970558 (E_RNA) where: Base-Base interactions energy: -419.618 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.123 local terms energy: -154.229786 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -542.448227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.448227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.065796 (E_RNA) where: Base-Base interactions energy: -399.438 where: short stacking energy: -149.134 Base-Backbone interact. energy: 0.135 local terms energy: -143.762535 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -549.390161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.390161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.840575 (E_RNA) where: Base-Base interactions energy: -410.851 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.490 local terms energy: -138.499235 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -43.256 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -526.283730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.283730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.067884 (E_RNA) where: Base-Base interactions energy: -382.567 where: short stacking energy: -143.178 Base-Backbone interact. energy: 1.042 local terms energy: -145.543627 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -515.872703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.872703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.589594 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -138.115 Base-Backbone interact. energy: 2.316 local terms energy: -133.757429 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -483.443407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.443407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.254129 (E_RNA) where: Base-Base interactions energy: -359.463 where: short stacking energy: -135.630 Base-Backbone interact. energy: 1.221 local terms energy: -127.011604 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -35.178 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -390.959299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.959299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.814381 (E_RNA) where: Base-Base interactions energy: -292.910 where: short stacking energy: -100.471 Base-Backbone interact. energy: 0.560 local terms energy: -101.464439 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -27.358 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: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -604.488752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.488752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.841336 (E_RNA) where: Base-Base interactions energy: -440.033 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.004 local terms energy: -164.804587 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -595.359719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.359719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.650945 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.001 local terms energy: -169.119299 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.911 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -579.732754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.276681 (E_RNA) where: Base-Base interactions energy: -430.604 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.005 local terms energy: -149.666897 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -577.186057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.186057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.530135 (E_RNA) where: Base-Base interactions energy: -423.832 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.003 local terms energy: -153.695242 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -552.749295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.749295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.040637 (E_RNA) where: Base-Base interactions energy: -404.727 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.113 local terms energy: -148.200146 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -545.389476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.389476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.068254 (E_RNA) where: Base-Base interactions energy: -401.397 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.180 local terms energy: -144.491521 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -39.491 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -519.802704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.802704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.338760 (E_RNA) where: Base-Base interactions energy: -387.191 where: short stacking energy: -146.003 Base-Backbone interact. energy: 0.466 local terms energy: -133.614352 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -41.630 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: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -520.166143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.166143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.615328 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.214 local terms energy: -123.997978 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -38.254 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: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -501.723012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.723012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.505029 (E_RNA) where: Base-Base interactions energy: -370.115 where: short stacking energy: -134.258 Base-Backbone interact. energy: -0.147 local terms energy: -135.242792 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -36.835 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -419.247347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.247347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.398763 (E_RNA) where: Base-Base interactions energy: -315.946 where: short stacking energy: -99.923 Base-Backbone interact. energy: 1.564 local terms energy: -107.016746 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -603.375282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.544979 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.045 local terms energy: -166.645504 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -50.781 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: 81 Temperature: 0.950000 Total energy: -596.104507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.104507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.339121 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.000 local terms energy: -164.292059 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -51.875 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: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -593.437839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.437839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.090928 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.026 local terms energy: -155.378497 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -46.429 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: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -576.133222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.133222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.474256 (E_RNA) where: Base-Base interactions energy: -427.943 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.002 local terms energy: -148.529827 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -47.301 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: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -546.085327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.085327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.543283 (E_RNA) where: Base-Base interactions energy: -394.989 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.471 local terms energy: -151.083638 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -544.175848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.175848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.598040 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -151.497 Base-Backbone interact. energy: -0.541 local terms energy: -143.070137 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -40.015 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: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -515.638509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.638509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.410647 (E_RNA) where: Base-Base interactions energy: -388.778 where: short stacking energy: -147.555 Base-Backbone interact. energy: 0.227 local terms energy: -127.860006 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -41.311 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: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -512.968738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.968738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.248901 (E_RNA) where: Base-Base interactions energy: -379.187 where: short stacking energy: -138.774 Base-Backbone interact. energy: 0.838 local terms energy: -135.899860 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -496.137987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.137987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.525811 (E_RNA) where: Base-Base interactions energy: -361.563 where: short stacking energy: -135.886 Base-Backbone interact. energy: -0.055 local terms energy: -136.907524 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -398.865699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.865699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.327456 (E_RNA) where: Base-Base interactions energy: -290.422 where: short stacking energy: -102.288 Base-Backbone interact. energy: 1.942 local terms energy: -114.847441 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -612.144443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.144443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.277112 (E_RNA) where: Base-Base interactions energy: -444.143 where: short stacking energy: -172.747 Base-Backbone interact. energy: 0.956 local terms energy: -169.090969 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -599.739351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.739351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121598 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -173.251 Base-Backbone interact. energy: -0.942 local terms energy: -164.434795 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -49.587 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: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -575.085902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.085902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.725692 (E_RNA) where: Base-Base interactions energy: -414.452 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.012 local terms energy: -161.262184 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -44.475 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: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -577.952868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.952868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.213781 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.008 local terms energy: -149.529010 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -51.531 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: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -530.342510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.342510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.501824 (E_RNA) where: Base-Base interactions energy: -391.656 where: short stacking energy: -144.700 Base-Backbone interact. energy: -0.030 local terms energy: -142.815314 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -542.461529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.461529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.979249 (E_RNA) where: Base-Base interactions energy: -397.019 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.642 local terms energy: -145.318061 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -42.658 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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -524.613952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.613952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.163669 (E_RNA) where: Base-Base interactions energy: -387.551 where: short stacking energy: -138.849 Base-Backbone interact. energy: 0.779 local terms energy: -138.390960 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -38.685 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: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -520.261456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.261456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.046947 (E_RNA) where: Base-Base interactions energy: -390.715 where: short stacking energy: -146.154 Base-Backbone interact. energy: -0.450 local terms energy: -129.881488 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -401.671935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.671935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.517165 (E_RNA) where: Base-Base interactions energy: -302.479 where: short stacking energy: -110.790 Base-Backbone interact. energy: 3.120 local terms energy: -113.158329 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 10.845 (S_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: 82 Temperature: 1.350000 Total energy: -501.785675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.785675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.589125 (E_RNA) where: Base-Base interactions energy: -389.603 where: short stacking energy: -140.360 Base-Backbone interact. energy: 6.545 local terms energy: -119.531534 where: bonds (distance) C4'-P energy: -8.950 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -39.743 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: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -598.759503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.759503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.869866 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.000 local terms energy: -164.132966 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -50.909 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: 83 Temperature: 0.950000 Total energy: -597.551881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.551881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.804069 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.001 local terms energy: -156.530616 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -51.076 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: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -577.415426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.415426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.096524 (E_RNA) where: Base-Base interactions energy: -423.252 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.136 local terms energy: -154.708235 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -46.048 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: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -576.931279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.931279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.144150 (E_RNA) where: Base-Base interactions energy: -418.463 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.122 local terms energy: -158.558803 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.138 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: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -529.379760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.379760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.866990 (E_RNA) where: Base-Base interactions energy: -384.673 where: short stacking energy: -146.288 Base-Backbone interact. energy: -0.333 local terms energy: -144.861149 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -530.848048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.848048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.463926 (E_RNA) where: Base-Base interactions energy: -390.321 where: short stacking energy: -142.719 Base-Backbone interact. energy: -1.561 local terms energy: -141.582692 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -537.690108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.690108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.073386 (E_RNA) where: Base-Base interactions energy: -395.457 where: short stacking energy: -147.842 Base-Backbone interact. energy: -0.246 local terms energy: -142.370266 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -43.698 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: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -508.754316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.754316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.016134 (E_RNA) where: Base-Base interactions energy: -386.980 where: short stacking energy: -138.704 Base-Backbone interact. energy: 0.634 local terms energy: -122.670780 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.813 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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -393.525879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.525879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.939286 (E_RNA) where: Base-Base interactions energy: -288.197 where: short stacking energy: -107.879 Base-Backbone interact. energy: 1.344 local terms energy: -115.086757 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -494.196208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.196208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.461166 (E_RNA) where: Base-Base interactions energy: -370.451 where: short stacking energy: -145.186 Base-Backbone interact. energy: 0.151 local terms energy: -126.161381 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -595.266392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.266392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.437316 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.000 local terms energy: -158.403858 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -599.684941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.684941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.095091 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.002 local terms energy: -160.889930 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -577.083272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.083272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.231807 (E_RNA) where: Base-Base interactions energy: -418.736 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.008 local terms energy: -158.487483 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -569.067888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.067888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.623297 (E_RNA) where: Base-Base interactions energy: -422.486 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.284 local terms energy: -146.853081 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -46.724 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: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -535.542321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.542321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.525519 (E_RNA) where: Base-Base interactions energy: -387.859 where: short stacking energy: -146.434 Base-Backbone interact. energy: 2.947 local terms energy: -151.614420 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -40.388 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -527.142454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.142454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.110227 (E_RNA) where: Base-Base interactions energy: -401.771 where: short stacking energy: -148.688 Base-Backbone interact. energy: 0.857 local terms energy: -127.195752 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -524.132799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.132799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.769986 (E_RNA) where: Base-Base interactions energy: -383.554 where: short stacking energy: -141.065 Base-Backbone interact. energy: 0.841 local terms energy: -142.056594 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -39.321 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: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -524.770582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.770582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.077653 (E_RNA) where: Base-Base interactions energy: -386.407 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.731 local terms energy: -138.244949 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -482.049501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.049501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.251179 (E_RNA) where: Base-Base interactions energy: -360.251 where: short stacking energy: -136.229 Base-Backbone interact. energy: -0.016 local terms energy: -123.984478 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -367.116192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.116192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.611363 (E_RNA) where: Base-Base interactions energy: -282.429 where: short stacking energy: -97.588 Base-Backbone interact. energy: 2.687 local terms energy: -91.869882 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -20.257 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: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -602.564904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.564904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.579222 (E_RNA) where: Base-Base interactions energy: -443.932 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.001 local terms energy: -158.646014 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -585.064316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.064316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.358713 (E_RNA) where: Base-Base interactions energy: -426.668 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.001 local terms energy: -158.689259 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -587.149934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.149934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741906 (E_RNA) where: Base-Base interactions energy: -432.509 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.003 local terms energy: -156.129558 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -584.599038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.599038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.411826 (E_RNA) where: Base-Base interactions energy: -423.464 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.001 local terms energy: -161.946693 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.632 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: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -543.248086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.248086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.134177 (E_RNA) where: Base-Base interactions energy: -399.893 where: short stacking energy: -156.571 Base-Backbone interact. energy: 0.510 local terms energy: -144.751620 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -535.564660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.564660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.906364 (E_RNA) where: Base-Base interactions energy: -397.136 where: short stacking energy: -148.459 Base-Backbone interact. energy: 0.204 local terms energy: -138.974874 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -41.105 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: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -517.138884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.138884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.786351 (E_RNA) where: Base-Base interactions energy: -384.781 where: short stacking energy: -146.799 Base-Backbone interact. energy: -1.034 local terms energy: -132.971659 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -542.624406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.624406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.153439 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.002 local terms energy: -137.210787 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -46.660 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: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -495.502756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.502756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.002007 (E_RNA) where: Base-Base interactions energy: -355.205 where: short stacking energy: -138.660 Base-Backbone interact. energy: 1.065 local terms energy: -142.862006 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -411.601863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.601863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.718165 (E_RNA) where: Base-Base interactions energy: -304.322 where: short stacking energy: -109.473 Base-Backbone interact. energy: 0.671 local terms energy: -114.066595 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -598.646388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.646388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.114957 (E_RNA) where: Base-Base interactions energy: -448.251 where: short stacking energy: -173.534 Base-Backbone interact. energy: -0.001 local terms energy: -150.862804 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -46.350 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: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -588.879086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044229 (E_RNA) where: Base-Base interactions energy: -427.681 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.000 local terms energy: -161.363243 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -46.386 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: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -600.731410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.731410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.942377 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.013 local terms energy: -166.090536 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -578.466793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.466793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.886549 (E_RNA) where: Base-Base interactions energy: -421.711 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.092 local terms energy: -157.083954 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -539.172990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.172990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.910598 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -153.227 Base-Backbone interact. energy: 1.105 local terms energy: -138.653986 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -527.077550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.077550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.594457 (E_RNA) where: Base-Base interactions energy: -393.641 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.416 local terms energy: -133.537261 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -39.672 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: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -561.725064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.725064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.041383 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.006 local terms energy: -141.444687 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -505.478759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.478759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.477863 (E_RNA) where: Base-Base interactions energy: -373.483 where: short stacking energy: -145.738 Base-Backbone interact. energy: -2.669 local terms energy: -133.325567 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -496.964339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.964339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.117958 (E_RNA) where: Base-Base interactions energy: -367.472 where: short stacking energy: -129.825 Base-Backbone interact. energy: -0.829 local terms energy: -129.816558 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -37.057 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -400.665501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.665501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.444804 (E_RNA) where: Base-Base interactions energy: -298.886 where: short stacking energy: -91.785 Base-Backbone interact. energy: -1.214 local terms energy: -108.344940 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 7.779 (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: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -594.935382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.935382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.992957 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.044 local terms energy: -164.602691 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -592.195870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.195870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.403692 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.001 local terms energy: -164.781345 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.860 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -586.636261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.636261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.971286 (E_RNA) where: Base-Base interactions energy: -426.354 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.007 local terms energy: -160.609770 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.798 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: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -556.203637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.203637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.074298 (E_RNA) where: Base-Base interactions energy: -401.525 where: short stacking energy: -149.953 Base-Backbone interact. energy: -1.301 local terms energy: -154.247830 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -42.862 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: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -566.508568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.586786 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.003 local terms energy: -140.921576 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -556.349751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.349751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.891132 (E_RNA) where: Base-Base interactions energy: -408.028 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.000 local terms energy: -148.862862 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -48.208 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -531.253219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.253219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.564635 (E_RNA) where: Base-Base interactions energy: -399.603 where: short stacking energy: -142.354 Base-Backbone interact. energy: 1.936 local terms energy: -133.897248 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -500.481133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.481133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.050877 (E_RNA) where: Base-Base interactions energy: -361.574 where: short stacking energy: -137.113 Base-Backbone interact. energy: -0.631 local terms energy: -139.846273 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -504.142092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.142092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.988771 (E_RNA) where: Base-Base interactions energy: -378.408 where: short stacking energy: -135.992 Base-Backbone interact. energy: -0.976 local terms energy: -125.604369 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -403.486282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.486282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.494748 (E_RNA) where: Base-Base interactions energy: -298.028 where: short stacking energy: -108.950 Base-Backbone interact. energy: 2.425 local terms energy: -110.892433 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -602.194187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.194187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.593910 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.156 local terms energy: -171.234623 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -50.901 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: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -596.181766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.181766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.440599 (E_RNA) where: Base-Base interactions energy: -441.428 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.002 local terms energy: -155.009654 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.780 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -594.768309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.768309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.115563 (E_RNA) where: Base-Base interactions energy: -428.868 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.239 local terms energy: -166.008465 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -557.473537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.473537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.930363 (E_RNA) where: Base-Base interactions energy: -409.668 where: short stacking energy: -149.926 Base-Backbone interact. energy: 0.374 local terms energy: -148.636389 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -41.721 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: 88 Temperature: 1.100000 Total energy: -571.538651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.538651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.900110 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.788 local terms energy: -152.169605 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -49.483 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: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -569.014157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.014157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.291987 (E_RNA) where: Base-Base interactions energy: -411.268 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.617 local terms energy: -157.565860 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -516.278548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.278548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.796461 (E_RNA) where: Base-Base interactions energy: -390.033 where: short stacking energy: -147.482 Base-Backbone interact. energy: -0.519 local terms energy: -127.243668 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -513.689059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.689059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.099770 (E_RNA) where: Base-Base interactions energy: -380.590 where: short stacking energy: -132.386 Base-Backbone interact. energy: -0.282 local terms energy: -133.227816 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -38.042 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: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -508.628334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.628334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.717310 (E_RNA) where: Base-Base interactions energy: -374.644 where: short stacking energy: -140.953 Base-Backbone interact. energy: 0.268 local terms energy: -135.341415 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -378.455310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.455310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.713170 (E_RNA) where: Base-Base interactions energy: -279.285 where: short stacking energy: -98.949 Base-Backbone interact. energy: 2.363 local terms energy: -106.791849 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 5.258 (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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -605.598942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.598942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.727919 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.002 local terms energy: -166.013099 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -51.554 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: 89 Temperature: 0.950000 Total energy: -594.371961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.371961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.478072 (E_RNA) where: Base-Base interactions energy: -438.674 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.001 local terms energy: -155.802553 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -590.798286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.798286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.156557 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.000 local terms energy: -160.046894 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -582.090992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.090992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.299822 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.004 local terms energy: -159.702406 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -50.321 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: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -545.804254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.804254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.696771 (E_RNA) where: Base-Base interactions energy: -406.937 where: short stacking energy: -156.756 Base-Backbone interact. energy: 0.565 local terms energy: -140.324603 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -568.283777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.967180 (E_RNA) where: Base-Base interactions energy: -431.398 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.004 local terms energy: -137.564928 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -45.663 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -514.121496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.121496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.802554 (E_RNA) where: Base-Base interactions energy: -384.463 where: short stacking energy: -142.263 Base-Backbone interact. energy: -0.934 local terms energy: -129.405657 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -35.919 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: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -508.966269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.966269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.920395 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -147.794 Base-Backbone interact. energy: 0.163 local terms energy: -120.938182 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -484.145790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.145790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.491868 (E_RNA) where: Base-Base interactions energy: -358.880 where: short stacking energy: -139.752 Base-Backbone interact. energy: -0.203 local terms energy: -126.408316 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -38.434 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: 89 Temperature: 1.350000 Total energy: -405.652037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.652037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.001303 (E_RNA) where: Base-Base interactions energy: -301.775 where: short stacking energy: -110.074 Base-Backbone interact. energy: -0.216 local terms energy: -107.011130 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -608.618630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.618630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.675163 (E_RNA) where: Base-Base interactions energy: -446.060 where: short stacking energy: -172.941 Base-Backbone interact. energy: -0.001 local terms energy: -162.614616 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -593.736570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.736570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.889224 (E_RNA) where: Base-Base interactions energy: -433.494 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.002 local terms energy: -160.393532 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.164 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: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -587.245113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.245113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.712675 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.001 local terms energy: -162.123841 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -589.262583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.619432 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.000 local terms energy: -161.071975 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -49.865 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: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -574.235449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.235449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.482766 (E_RNA) where: Base-Base interactions energy: -425.728 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.123 local terms energy: -148.631860 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.875 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: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -538.286706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.286706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.166229 (E_RNA) where: Base-Base interactions energy: -395.518 where: short stacking energy: -144.686 Base-Backbone interact. energy: 0.333 local terms energy: -143.981871 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -38.676 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: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -534.280805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.280805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.012297 (E_RNA) where: Base-Base interactions energy: -403.997 where: short stacking energy: -148.098 Base-Backbone interact. energy: 5.167 local terms energy: -136.181976 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -40.829 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -508.109927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.109927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.288571 (E_RNA) where: Base-Base interactions energy: -387.064 where: short stacking energy: -147.855 Base-Backbone interact. energy: 2.153 local terms energy: -125.378008 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -476.275328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.275328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.990063 (E_RNA) where: Base-Base interactions energy: -341.939 where: short stacking energy: -123.398 Base-Backbone interact. energy: 0.480 local terms energy: -135.531113 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -38.920 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: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -393.999893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.999893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.143157 (E_RNA) where: Base-Base interactions energy: -295.072 where: short stacking energy: -96.820 Base-Backbone interact. energy: -1.205 local terms energy: -103.865977 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 6.143 (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: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -602.640140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.640140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.931367 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.156 local terms energy: -165.030661 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -594.080396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.080396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.512539 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.000 local terms energy: -161.092046 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -51.747 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: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -586.428997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.428997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592024 (E_RNA) where: Base-Base interactions energy: -422.878 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.000 local terms energy: -163.901387 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -583.076725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.076725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.119645 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.002 local terms energy: -151.556080 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.266 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: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -592.515647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.515647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.876791 (E_RNA) where: Base-Base interactions energy: -435.455 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.001 local terms energy: -157.420835 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -50.278 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: 91 Temperature: 1.150000 Total energy: -526.907885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.907885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.079571 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -145.744 Base-Backbone interact. energy: -0.499 local terms energy: -133.654808 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -41.730 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: 91 Temperature: 1.200000 Total energy: -526.982425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.982425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.684216 (E_RNA) where: Base-Base interactions energy: -391.946 where: short stacking energy: -142.504 Base-Backbone interact. energy: 1.086 local terms energy: -136.823450 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -504.352436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.352436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.462389 (E_RNA) where: Base-Base interactions energy: -382.945 where: short stacking energy: -143.360 Base-Backbone interact. energy: 2.439 local terms energy: -124.957117 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -477.814069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.814069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.537690 (E_RNA) where: Base-Base interactions energy: -365.329 where: short stacking energy: -128.295 Base-Backbone interact. energy: -0.963 local terms energy: -112.245749 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -11.830 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -388.092812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.092812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.328296 (E_RNA) where: Base-Base interactions energy: -289.815 where: short stacking energy: -103.197 Base-Backbone interact. energy: 4.653 local terms energy: -110.235186 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 7.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -603.899291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.899291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.047113 (E_RNA) where: Base-Base interactions energy: -440.098 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.002 local terms energy: -163.947505 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -50.628 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -606.177308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.286797 (E_RNA) where: Base-Base interactions energy: -442.562 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.001 local terms energy: -163.723557 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -48.951 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: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -593.065867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.065867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.233247 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.004 local terms energy: -160.589330 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -578.992386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.992386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.620065 (E_RNA) where: Base-Base interactions energy: -428.137 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.000 local terms energy: -151.483026 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -577.946768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.946768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.266364 (E_RNA) where: Base-Base interactions energy: -415.448 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.001 local terms energy: -162.817600 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -535.576195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.576195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.077440 (E_RNA) where: Base-Base interactions energy: -391.429 where: short stacking energy: -146.214 Base-Backbone interact. energy: -0.333 local terms energy: -144.315340 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -519.494734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.494734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.687286 (E_RNA) where: Base-Base interactions energy: -384.289 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.108 local terms energy: -135.289826 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -508.164410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.164410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.714179 (E_RNA) where: Base-Base interactions energy: -380.793 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.797 local terms energy: -128.124180 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -412.727090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.727090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.156084 (E_RNA) where: Base-Base interactions energy: -321.600 where: short stacking energy: -111.801 Base-Backbone interact. energy: -0.590 local terms energy: -97.965857 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -465.710743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.710743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.866794 (E_RNA) where: Base-Base interactions energy: -354.497 where: short stacking energy: -131.512 Base-Backbone interact. energy: -0.264 local terms energy: -113.106012 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -600.546397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.546397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007897 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.001 local terms energy: -166.390289 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -50.801 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: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -600.512736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.512736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.702509 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.001 local terms energy: -168.558356 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -583.583716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.583716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.077272 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.004 local terms energy: -159.899273 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -590.100589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.100589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.311388 (E_RNA) where: Base-Base interactions energy: -428.678 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.289 local terms energy: -161.344533 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -570.572323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.572323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.020661 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.002 local terms energy: -143.968148 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -529.166051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.166051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.008508 (E_RNA) where: Base-Base interactions energy: -395.864 where: short stacking energy: -146.205 Base-Backbone interact. energy: 1.092 local terms energy: -136.236460 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -504.764314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.764314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.544821 (E_RNA) where: Base-Base interactions energy: -385.861 where: short stacking energy: -138.675 Base-Backbone interact. energy: 2.672 local terms energy: -122.355078 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -521.843845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.843845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.028378 (E_RNA) where: Base-Base interactions energy: -376.416 where: short stacking energy: -138.948 Base-Backbone interact. energy: 1.114 local terms energy: -146.727138 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -42.740 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: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -401.571257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.571257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.769940 (E_RNA) where: Base-Base interactions energy: -315.148 where: short stacking energy: -101.854 Base-Backbone interact. energy: -0.068 local terms energy: -94.662115 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 8.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -473.150049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.150049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.983255 (E_RNA) where: Base-Base interactions energy: -351.329 where: short stacking energy: -133.609 Base-Backbone interact. energy: 2.269 local terms energy: -126.922719 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -609.052154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.052154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.343412 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -174.070 Base-Backbone interact. energy: -0.001 local terms energy: -169.926120 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -51.193 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -602.315235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.315235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.554798 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.002 local terms energy: -172.410503 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -582.281186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.745221 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.001 local terms energy: -156.890391 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -577.061722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.061722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.263996 (E_RNA) where: Base-Base interactions energy: -426.600 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.126 local terms energy: -150.538028 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -538.272170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.272170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.204803 (E_RNA) where: Base-Base interactions energy: -397.142 where: short stacking energy: -146.405 Base-Backbone interact. energy: -0.570 local terms energy: -141.492063 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -42.353 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -569.270947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.270947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411234 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.446 local terms energy: -145.372073 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -48.720 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: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -533.227397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.227397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.499736 (E_RNA) where: Base-Base interactions energy: -394.344 where: short stacking energy: -144.655 Base-Backbone interact. energy: 0.894 local terms energy: -140.049608 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -42.103 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: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -492.895419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.895419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.381522 (E_RNA) where: Base-Base interactions energy: -360.033 where: short stacking energy: -139.446 Base-Backbone interact. energy: 0.627 local terms energy: -134.975672 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -493.090998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.090998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.916905 (E_RNA) where: Base-Base interactions energy: -361.290 where: short stacking energy: -135.332 Base-Backbone interact. energy: 0.574 local terms energy: -133.200957 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -392.690994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.690994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.711175 (E_RNA) where: Base-Base interactions energy: -309.402 where: short stacking energy: -100.440 Base-Backbone interact. energy: 2.672 local terms energy: -91.981108 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 6.020 (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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -599.821079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.821079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.057016 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.002 local terms energy: -163.466721 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.323 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: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -601.728206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.728206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.970619 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.082 local terms energy: -163.109278 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -52.435 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: 95 Temperature: 1.000000 Total energy: -590.764624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.764624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.302728 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.732 local terms energy: -162.362759 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -584.105257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.105257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.322060 (E_RNA) where: Base-Base interactions energy: -432.728 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.239 local terms energy: -151.355675 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -534.047124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.047124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.534970 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -148.197 Base-Backbone interact. energy: 0.325 local terms energy: -136.099002 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -41.664 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -568.470977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.470977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.876245 (E_RNA) where: Base-Base interactions energy: -410.531 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.019 local terms energy: -158.326437 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -49.957 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: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -535.806552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.806552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.698894 (E_RNA) where: Base-Base interactions energy: -407.923 where: short stacking energy: -152.399 Base-Backbone interact. energy: 4.711 local terms energy: -133.486871 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -480.354488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.354488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.983942 (E_RNA) where: Base-Base interactions energy: -365.006 where: short stacking energy: -132.083 Base-Backbone interact. energy: 2.951 local terms energy: -118.928289 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -35.982 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: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -483.597391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.597391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.429155 (E_RNA) where: Base-Base interactions energy: -377.621 where: short stacking energy: -143.118 Base-Backbone interact. energy: -0.713 local terms energy: -106.095082 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -10.692 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -37.878 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: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -383.897585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.897585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.813791 (E_RNA) where: Base-Base interactions energy: -284.940 where: short stacking energy: -100.102 Base-Backbone interact. energy: 1.516 local terms energy: -106.389718 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -607.480478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.480478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.777148 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.000 local terms energy: -169.856121 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -600.891338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.891338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.065906 (E_RNA) where: Base-Base interactions energy: -425.346 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.001 local terms energy: -175.719115 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -592.602922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.602922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.786568 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.041 local terms energy: -163.905615 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -597.118570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.118570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.136843 (E_RNA) where: Base-Base interactions energy: -440.737 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.001 local terms energy: -156.398236 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -578.871891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.049382 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.297 local terms energy: -160.241041 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -48.726 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: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -522.070630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.070630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.633835 (E_RNA) where: Base-Base interactions energy: -397.710 where: short stacking energy: -148.522 Base-Backbone interact. energy: 2.397 local terms energy: -127.320168 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -40.784 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: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -535.119298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.119298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.045154 (E_RNA) where: Base-Base interactions energy: -391.534 where: short stacking energy: -153.651 Base-Backbone interact. energy: 1.243 local terms energy: -145.754152 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -40.914 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: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -510.107022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.107022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.360064 (E_RNA) where: Base-Base interactions energy: -385.071 where: short stacking energy: -143.620 Base-Backbone interact. energy: 3.349 local terms energy: -128.638525 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -40.936 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: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -492.944622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.944622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.151004 (E_RNA) where: Base-Base interactions energy: -366.930 where: short stacking energy: -139.526 Base-Backbone interact. energy: 0.318 local terms energy: -130.047040 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -398.688317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.688317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.126132 (E_RNA) where: Base-Base interactions energy: -308.860 where: short stacking energy: -116.716 Base-Backbone interact. energy: 6.904 local terms energy: -101.170464 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -603.708018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.708018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.766094 (E_RNA) where: Base-Base interactions energy: -439.308 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.001 local terms energy: -164.457598 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -607.670927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.670927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.026433 (E_RNA) where: Base-Base interactions energy: -444.387 where: short stacking energy: -174.072 Base-Backbone interact. energy: -0.000 local terms energy: -163.639174 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -51.253 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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -592.957933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.957933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.129585 (E_RNA) where: Base-Base interactions energy: -423.856 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.004 local terms energy: -169.269626 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -581.322713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.322713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.517101 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.149 local terms energy: -149.723776 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -575.045628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.045628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.250620 (E_RNA) where: Base-Base interactions energy: -432.599 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.001 local terms energy: -142.650972 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -49.423 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: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -537.659073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.659073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.239341 (E_RNA) where: Base-Base interactions energy: -401.817 where: short stacking energy: -152.562 Base-Backbone interact. energy: 1.533 local terms energy: -137.955592 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -41.970 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: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -524.791181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.791181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.266223 (E_RNA) where: Base-Base interactions energy: -381.754 where: short stacking energy: -141.858 Base-Backbone interact. energy: 0.901 local terms energy: -144.413130 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -42.123 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: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -522.619684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.619684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.125961 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -147.117 Base-Backbone interact. energy: 3.409 local terms energy: -133.602200 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -39.533 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: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -480.453422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.453422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.154290 (E_RNA) where: Base-Base interactions energy: -364.663 where: short stacking energy: -133.776 Base-Backbone interact. energy: -0.691 local terms energy: -117.663745 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -407.096543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.096543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.377092 (E_RNA) where: Base-Base interactions energy: -305.591 where: short stacking energy: -99.483 Base-Backbone interact. energy: 1.169 local terms energy: -108.954615 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 6.281 (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: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -613.158832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.158832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.361666 (E_RNA) where: Base-Base interactions energy: -442.477 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.001 local terms energy: -170.882793 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -596.292719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.292719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.721132 (E_RNA) where: Base-Base interactions energy: -435.447 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.122 local terms energy: -161.152118 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -52.933 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: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -595.404700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.404700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.196249 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.002 local terms energy: -163.323692 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -569.488480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.488480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.844688 (E_RNA) where: Base-Base interactions energy: -418.323 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.003 local terms energy: -151.817150 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -535.093758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.093758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.110296 (E_RNA) where: Base-Base interactions energy: -398.619 where: short stacking energy: -147.709 Base-Backbone interact. energy: -0.420 local terms energy: -137.071604 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -554.994378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.994378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.357878 (E_RNA) where: Base-Base interactions energy: -412.385 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.003 local terms energy: -142.969959 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -524.581180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.581180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.803122 (E_RNA) where: Base-Base interactions energy: -388.107 where: short stacking energy: -139.517 Base-Backbone interact. energy: -0.966 local terms energy: -135.729901 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -41.773 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: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -490.005769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.005769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.872510 (E_RNA) where: Base-Base interactions energy: -357.654 where: short stacking energy: -132.251 Base-Backbone interact. energy: 1.161 local terms energy: -134.379894 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -36.451 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: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -507.051856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.051856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.874154 (E_RNA) where: Base-Base interactions energy: -372.103 where: short stacking energy: -143.580 Base-Backbone interact. energy: 2.519 local terms energy: -139.348511 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -424.612995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.612995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.800635 (E_RNA) where: Base-Base interactions energy: -315.445 where: short stacking energy: -111.741 Base-Backbone interact. energy: -1.150 local terms energy: -110.470748 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -607.196540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.196540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.313024 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.163 local terms energy: -168.038556 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -51.976 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: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -594.386482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.386482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.620184 (E_RNA) where: Base-Base interactions energy: -423.333 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.004 local terms energy: -171.282789 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -603.162574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.162574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.558474 (E_RNA) where: Base-Base interactions energy: -437.024 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.000 local terms energy: -166.533697 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -50.882 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -546.610136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.610136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.230293 (E_RNA) where: Base-Base interactions energy: -401.396 where: short stacking energy: -145.969 Base-Backbone interact. energy: 0.235 local terms energy: -146.069618 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -565.397569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.397569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.526645 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.280 local terms energy: -146.100749 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -45.513 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -522.334048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.334048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.151225 (E_RNA) where: Base-Base interactions energy: -382.161 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.793 local terms energy: -140.196513 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -557.865862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.865862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.103407 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.243 local terms energy: -138.000346 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -505.865843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.865843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.161073 (E_RNA) where: Base-Base interactions energy: -384.682 where: short stacking energy: -139.277 Base-Backbone interact. energy: 0.096 local terms energy: -122.648267 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -482.879233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.879233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.204329 (E_RNA) where: Base-Base interactions energy: -356.693 where: short stacking energy: -125.837 Base-Backbone interact. energy: -0.656 local terms energy: -126.854879 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -424.555386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.555386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.100589 (E_RNA) where: Base-Base interactions energy: -305.560 where: short stacking energy: -106.304 Base-Backbone interact. energy: -0.971 local terms energy: -124.721444 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -600.763949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093308 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.123 local terms energy: -166.868016 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.973 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: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -602.248782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.248782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.448176 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.001 local terms energy: -165.487358 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -604.869812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.869812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.283610 (E_RNA) where: Base-Base interactions energy: -441.610 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.577 local terms energy: -163.096473 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -48.706 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: 100 Temperature: 1.050000 Total energy: -560.312433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.312433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.864082 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -158.083 Base-Backbone interact. energy: 2.664 local terms energy: -144.702863 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -42.906 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: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -564.963556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.963556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.356993 (E_RNA) where: Base-Base interactions energy: -421.964 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.003 local terms energy: -143.390767 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -47.865 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: 100 Temperature: 1.150000 Total energy: -531.394498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.394498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.752766 (E_RNA) where: Base-Base interactions energy: -396.604 where: short stacking energy: -152.105 Base-Backbone interact. energy: 3.026 local terms energy: -138.174835 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -40.909 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: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -557.527304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.527304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.227925 (E_RNA) where: Base-Base interactions energy: -417.582 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.211 local terms energy: -141.434413 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -503.217828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.217828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.058724 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -141.643 Base-Backbone interact. energy: 0.558 local terms energy: -118.850335 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -475.208894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.208894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.482024 (E_RNA) where: Base-Base interactions energy: -355.355 where: short stacking energy: -135.594 Base-Backbone interact. energy: 0.298 local terms energy: -126.425362 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -410.123361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.123361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.626823 (E_RNA) where: Base-Base interactions energy: -310.766 where: short stacking energy: -105.302 Base-Backbone interact. energy: 1.126 local terms energy: -105.987507 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -598.576142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.576142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.745756 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.007 local terms energy: -162.379022 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -50.211 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: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -595.749786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.749786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898893 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.279 local terms energy: -167.104226 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -51.590 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: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -604.555282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.555282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.773252 (E_RNA) where: Base-Base interactions energy: -437.206 where: short stacking energy: -171.043 Base-Backbone interact. energy: -0.015 local terms energy: -167.552568 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -47.510 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: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -576.873567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.873567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.355224 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.001 local terms energy: -157.129596 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -538.651913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.651913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036008 (E_RNA) where: Base-Base interactions energy: -391.384 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.003 local terms energy: -147.648771 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -566.541831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.541831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.919626 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.017 local terms energy: -145.260673 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.154 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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -525.807868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.807868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.892817 (E_RNA) where: Base-Base interactions energy: -381.729 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.453 local terms energy: -143.710608 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -40.229 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: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -496.593046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.593046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.290737 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -139.649 Base-Backbone interact. energy: -0.905 local terms energy: -123.631049 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -39.523 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: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -490.268548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.268548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.590664 (E_RNA) where: Base-Base interactions energy: -377.748 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.083 local terms energy: -112.759589 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -35.296 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -405.435877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.435877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.864466 (E_RNA) where: Base-Base interactions energy: -301.003 where: short stacking energy: -105.787 Base-Backbone interact. energy: 2.858 local terms energy: -111.719463 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 4.429 (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: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -600.051701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.051701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.515379 (E_RNA) where: Base-Base interactions energy: -430.884 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.239 local terms energy: -169.392186 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -49.699 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: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -591.282265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.282265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424023 (E_RNA) where: Base-Base interactions energy: -428.868 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.005 local terms energy: -162.550735 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.063 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: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -589.824711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.824711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.055280 (E_RNA) where: Base-Base interactions energy: -429.929 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.048 local terms energy: -160.078855 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -50.250 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -584.718581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.718581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.203921 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.012 local terms energy: -162.972228 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.515 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -568.292551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.292551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.370661 (E_RNA) where: Base-Base interactions energy: -424.591 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.009 local terms energy: -143.770291 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -527.899102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.899102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.042555 (E_RNA) where: Base-Base interactions energy: -391.267 where: short stacking energy: -150.915 Base-Backbone interact. energy: -0.218 local terms energy: -137.558107 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -526.027983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.027983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.351362 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.574 local terms energy: -131.505935 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -39.088 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: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -491.443634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.443634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.003466 (E_RNA) where: Base-Base interactions energy: -379.914 where: short stacking energy: -137.696 Base-Backbone interact. energy: 1.228 local terms energy: -113.318118 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -491.178236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.178236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.300560 (E_RNA) where: Base-Base interactions energy: -366.847 where: short stacking energy: -138.062 Base-Backbone interact. energy: 1.683 local terms energy: -127.136455 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -40.345 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: 102 Temperature: 1.350000 Total energy: -427.822707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.822707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.971138 (E_RNA) where: Base-Base interactions energy: -313.585 where: short stacking energy: -112.740 Base-Backbone interact. energy: -0.789 local terms energy: -115.767522 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -610.632324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.632324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.954719 (E_RNA) where: Base-Base interactions energy: -442.845 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.122 local terms energy: -167.988376 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -49.693 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: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -588.876869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.876869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.109437 (E_RNA) where: Base-Base interactions energy: -423.928 where: short stacking energy: -159.454 Base-Backbone interact. energy: 0.064 local terms energy: -165.245300 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.275 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: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -588.710929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.710929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.224222 (E_RNA) where: Base-Base interactions energy: -439.241 where: short stacking energy: -175.590 Base-Backbone interact. energy: -0.002 local terms energy: -149.982040 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -51.477 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: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -578.879497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.879497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145262 (E_RNA) where: Base-Base interactions energy: -420.088 where: short stacking energy: -159.492 Base-Backbone interact. energy: -0.002 local terms energy: -159.055276 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -49.801 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: 103 Temperature: 1.100000 Total energy: -563.910640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.910640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.400514 (E_RNA) where: Base-Base interactions energy: -409.381 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.004 local terms energy: -155.015746 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -548.139601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.139601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.412702 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -150.562 Base-Backbone interact. energy: -0.066 local terms energy: -146.298666 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -39.117 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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -518.067696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.067696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.664332 (E_RNA) where: Base-Base interactions energy: -375.419 where: short stacking energy: -148.404 Base-Backbone interact. energy: -1.307 local terms energy: -143.938553 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -475.308403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.308403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.654873 (E_RNA) where: Base-Base interactions energy: -367.012 where: short stacking energy: -139.053 Base-Backbone interact. energy: 2.937 local terms energy: -119.915627 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -479.063971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.063971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.032561 (E_RNA) where: Base-Base interactions energy: -356.506 where: short stacking energy: -132.610 Base-Backbone interact. energy: -1.720 local terms energy: -122.806795 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -415.902827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.902827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.490918 (E_RNA) where: Base-Base interactions energy: -312.871 where: short stacking energy: -99.517 Base-Backbone interact. energy: 4.870 local terms energy: -110.489272 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -608.989561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.989561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.261664 (E_RNA) where: Base-Base interactions energy: -443.161 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.000 local terms energy: -166.100461 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -587.288248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.499202 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.007 local terms energy: -158.389761 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.025 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: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -589.529867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.529867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.677626 (E_RNA) where: Base-Base interactions energy: -427.063 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.018 local terms energy: -163.563687 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -583.536300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.536300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.664356 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.042 local terms energy: -155.803173 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -573.545265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.545265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.158909 (E_RNA) where: Base-Base interactions energy: -423.551 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.001 local terms energy: -150.606678 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -50.085 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: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -545.033739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.033739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.557872 (E_RNA) where: Base-Base interactions energy: -397.851 where: short stacking energy: -147.513 Base-Backbone interact. energy: 0.820 local terms energy: -148.526796 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -44.046 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: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -506.646112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.646112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.184645 (E_RNA) where: Base-Base interactions energy: -364.563 where: short stacking energy: -133.625 Base-Backbone interact. energy: -1.607 local terms energy: -143.014274 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -496.968884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.968884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.461325 (E_RNA) where: Base-Base interactions energy: -366.559 where: short stacking energy: -140.558 Base-Backbone interact. energy: 0.000 local terms energy: -131.902178 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -429.404878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.404878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.027785 (E_RNA) where: Base-Base interactions energy: -326.698 where: short stacking energy: -122.013 Base-Backbone interact. energy: 1.206 local terms energy: -106.710520 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -472.441539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.441539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.618855 (E_RNA) where: Base-Base interactions energy: -353.694 where: short stacking energy: -126.771 Base-Backbone interact. energy: -1.175 local terms energy: -121.749360 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -601.469074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.150359 (E_RNA) where: Base-Base interactions energy: -431.101 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.000 local terms energy: -171.048753 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -597.986036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.986036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.055154 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.013 local terms energy: -168.258986 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -583.973330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.308794 (E_RNA) where: Base-Base interactions energy: -422.057 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.060 local terms energy: -162.191084 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -47.357 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: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -574.261237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.261237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.394899 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.227 local terms energy: -154.842538 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -48.909 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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -574.050968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.050968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.529442 (E_RNA) where: Base-Base interactions energy: -412.375 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.001 local terms energy: -162.153379 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -507.951932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.951932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.165692 (E_RNA) where: Base-Base interactions energy: -379.719 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.484 local terms energy: -130.098170 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -533.808931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.808931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.233242 (E_RNA) where: Base-Base interactions energy: -399.671 where: short stacking energy: -150.071 Base-Backbone interact. energy: 0.521 local terms energy: -135.655124 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -491.161194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.161194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.683690 (E_RNA) where: Base-Base interactions energy: -361.269 where: short stacking energy: -144.804 Base-Backbone interact. energy: 1.073 local terms energy: -134.487846 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -426.964741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.964741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.886410 (E_RNA) where: Base-Base interactions energy: -314.363 where: short stacking energy: -109.552 Base-Backbone interact. energy: 1.503 local terms energy: -119.047356 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 3.922 (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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -485.109401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.109401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.870292 (E_RNA) where: Base-Base interactions energy: -364.982 where: short stacking energy: -131.116 Base-Backbone interact. energy: -0.569 local terms energy: -122.319607 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -598.859341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.333808 (E_RNA) where: Base-Base interactions energy: -430.209 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.009 local terms energy: -169.232704 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -595.693183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.899774 (E_RNA) where: Base-Base interactions energy: -430.011 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.162 local terms energy: -165.726564 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -578.803818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.803818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.147052 (E_RNA) where: Base-Base interactions energy: -432.686 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.009 local terms energy: -146.451350 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -585.747038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.747038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.988871 (E_RNA) where: Base-Base interactions energy: -433.003 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.024 local terms energy: -152.961734 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -571.597369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.597369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.737074 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.243 local terms energy: -146.463085 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -50.786 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: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -505.592353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.592353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.690097 (E_RNA) where: Base-Base interactions energy: -364.728 where: short stacking energy: -133.127 Base-Backbone interact. energy: 0.308 local terms energy: -142.270276 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -509.993618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.993618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.454203 (E_RNA) where: Base-Base interactions energy: -374.740 where: short stacking energy: -132.949 Base-Backbone interact. energy: -0.061 local terms energy: -135.652761 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -41.182 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -506.674838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.674838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.375055 (E_RNA) where: Base-Base interactions energy: -374.205 where: short stacking energy: -145.815 Base-Backbone interact. energy: -0.090 local terms energy: -133.079924 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -490.598729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.598729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.455161 (E_RNA) where: Base-Base interactions energy: -361.025 where: short stacking energy: -130.486 Base-Backbone interact. energy: 1.529 local terms energy: -133.959420 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -411.045077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.045077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.869762 (E_RNA) where: Base-Base interactions energy: -303.621 where: short stacking energy: -113.777 Base-Backbone interact. energy: 2.106 local terms energy: -115.452247 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -602.614493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.614493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.909017 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.013 local terms energy: -167.834174 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -595.535768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.535768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.705459 (E_RNA) where: Base-Base interactions energy: -431.359 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.651 local terms energy: -163.695656 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -591.355731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.355731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.916830 (E_RNA) where: Base-Base interactions energy: -435.672 where: short stacking energy: -168.998 Base-Backbone interact. energy: 0.492 local terms energy: -157.868872 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -586.727610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.727610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.134514 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.012 local terms energy: -161.118714 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -51.199 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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -583.478373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.478373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519212 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.242 local terms energy: -158.871801 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -513.419000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.419000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.215067 (E_RNA) where: Base-Base interactions energy: -372.295 where: short stacking energy: -139.758 Base-Backbone interact. energy: 1.851 local terms energy: -143.770800 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -38.657 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: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -494.143526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.143526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.552774 (E_RNA) where: Base-Base interactions energy: -360.399 where: short stacking energy: -134.166 Base-Backbone interact. energy: -0.633 local terms energy: -135.520983 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 2.409 (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: 107 Temperature: 1.250000 Total energy: -514.875625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.875625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.462099 (E_RNA) where: Base-Base interactions energy: -387.613 where: short stacking energy: -146.816 Base-Backbone interact. energy: 3.970 local terms energy: -131.819449 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -39.899 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: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -491.609984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.609984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.939337 (E_RNA) where: Base-Base interactions energy: -361.052 where: short stacking energy: -128.851 Base-Backbone interact. energy: -0.103 local terms energy: -131.784114 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -416.650538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.650538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.924889 (E_RNA) where: Base-Base interactions energy: -312.291 where: short stacking energy: -111.636 Base-Backbone interact. energy: 5.542 local terms energy: -115.698694 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -598.821028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.821028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.012239 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.458 local terms energy: -160.717447 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -596.366845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.366845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.717578 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -172.560 Base-Backbone interact. energy: -0.213 local terms energy: -156.825299 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -48.415 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: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -601.644490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.644490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.735464 (E_RNA) where: Base-Base interactions energy: -440.543 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.159 local terms energy: -161.361055 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -588.258632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.258632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.475659 (E_RNA) where: Base-Base interactions energy: -427.432 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.576 local terms energy: -160.467841 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -49.990 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -576.113858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.113858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.499576 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.006 local terms energy: -153.609468 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -48.614 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: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -529.257756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.257756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.789317 (E_RNA) where: Base-Base interactions energy: -391.038 where: short stacking energy: -149.462 Base-Backbone interact. energy: -0.077 local terms energy: -138.674918 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -40.890 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -526.309102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.309102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.598650 (E_RNA) where: Base-Base interactions energy: -392.782 where: short stacking energy: -143.812 Base-Backbone interact. energy: 0.021 local terms energy: -133.913963 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -484.096887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.096887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.070278 (E_RNA) where: Base-Base interactions energy: -347.502 where: short stacking energy: -133.011 Base-Backbone interact. energy: 1.330 local terms energy: -143.037768 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -512.379632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.379632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.773089 (E_RNA) where: Base-Base interactions energy: -375.945 where: short stacking energy: -146.129 Base-Backbone interact. energy: -0.113 local terms energy: -136.715776 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -40.115 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: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -428.524850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.524850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.527336 (E_RNA) where: Base-Base interactions energy: -327.747 where: short stacking energy: -121.847 Base-Backbone interact. energy: 2.083 local terms energy: -112.506458 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -602.331534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.331534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.209958 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.279 local terms energy: -170.760598 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -597.148139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.148139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.678403 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.139 local terms energy: -161.989457 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -48.747 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -583.874867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.874867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.120364 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.576 local terms energy: -155.737396 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -588.436786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.436786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.685913 (E_RNA) where: Base-Base interactions energy: -433.050 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.001 local terms energy: -155.634625 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -576.405700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.405700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669633 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.016 local terms energy: -147.469329 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -517.965186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.965186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.210837 (E_RNA) where: Base-Base interactions energy: -390.741 where: short stacking energy: -139.209 Base-Backbone interact. energy: -0.113 local terms energy: -127.356310 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -38.474 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: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -524.307351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.307351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.918390 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -155.131 Base-Backbone interact. energy: 1.634 local terms energy: -126.284844 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -506.972331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.972331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.494300 (E_RNA) where: Base-Base interactions energy: -384.548 where: short stacking energy: -138.823 Base-Backbone interact. energy: -0.600 local terms energy: -123.346061 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -35.282 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: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -470.568572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.568572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.807781 (E_RNA) where: Base-Base interactions energy: -345.433 where: short stacking energy: -119.763 Base-Backbone interact. energy: -0.521 local terms energy: -125.853306 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -415.270426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.270426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.036899 (E_RNA) where: Base-Base interactions energy: -307.486 where: short stacking energy: -113.158 Base-Backbone interact. energy: 1.724 local terms energy: -114.274324 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -601.397184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.397184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.592609 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.003 local terms energy: -167.005548 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -598.359072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.901250 (E_RNA) where: Base-Base interactions energy: -432.550 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.000 local terms energy: -168.262190 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -602.596010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.596010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.892699 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -173.411 Base-Backbone interact. energy: -0.240 local terms energy: -164.504924 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -573.391074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.391074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665875 (E_RNA) where: Base-Base interactions energy: -421.770 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.014 local terms energy: -151.882152 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -48.967 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: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -574.295258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.295258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.599438 (E_RNA) where: Base-Base interactions energy: -422.059 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.013 local terms energy: -152.527822 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -528.007575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.007575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.875499 (E_RNA) where: Base-Base interactions energy: -392.651 where: short stacking energy: -150.785 Base-Backbone interact. energy: 0.766 local terms energy: -137.990416 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -511.387026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.387026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.446135 (E_RNA) where: Base-Base interactions energy: -377.704 where: short stacking energy: -143.137 Base-Backbone interact. energy: 2.421 local terms energy: -137.163113 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -503.227372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.227372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.594748 (E_RNA) where: Base-Base interactions energy: -380.735 where: short stacking energy: -141.542 Base-Backbone interact. energy: 2.486 local terms energy: -126.121328 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -476.789339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.789339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.340501 (E_RNA) where: Base-Base interactions energy: -363.661 where: short stacking energy: -136.681 Base-Backbone interact. energy: 0.282 local terms energy: -116.216756 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -404.597296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.597296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.187421 (E_RNA) where: Base-Base interactions energy: -312.762 where: short stacking energy: -116.139 Base-Backbone interact. energy: 3.392 local terms energy: -102.759773 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.942 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -603.081552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.081552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.420498 (E_RNA) where: Base-Base interactions energy: -444.908 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.002 local terms energy: -158.510909 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.424 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: 111 Temperature: 0.950000 Total energy: -606.209778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.209778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.408847 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.002 local terms energy: -173.082501 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -592.197569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.197569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.396414 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.587 local terms energy: -154.922123 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -583.867835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.867835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.449332 (E_RNA) where: Base-Base interactions energy: -420.236 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.015 local terms energy: -164.198648 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -570.258203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.258203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.183727 (E_RNA) where: Base-Base interactions energy: -416.057 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.002 local terms energy: -155.123929 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -538.756899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.756899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.279892 (E_RNA) where: Base-Base interactions energy: -401.402 where: short stacking energy: -149.557 Base-Backbone interact. energy: 0.662 local terms energy: -139.056266 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -513.694004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.694004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.876111 (E_RNA) where: Base-Base interactions energy: -376.664 where: short stacking energy: -139.043 Base-Backbone interact. energy: -0.004 local terms energy: -139.207922 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -502.224542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.224542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.908662 (E_RNA) where: Base-Base interactions energy: -367.557 where: short stacking energy: -142.276 Base-Backbone interact. energy: 1.495 local terms energy: -137.846200 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -36.678 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: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -491.166745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.166745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.602082 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -135.515 Base-Backbone interact. energy: 1.048 local terms energy: -119.441032 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -415.585260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.585260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.273738 (E_RNA) where: Base-Base interactions energy: -298.290 where: short stacking energy: -112.466 Base-Backbone interact. energy: -0.797 local terms energy: -122.186117 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -606.526855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.526855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.662070 (E_RNA) where: Base-Base interactions energy: -441.539 where: short stacking energy: -174.820 Base-Backbone interact. energy: -0.003 local terms energy: -165.119981 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -48.725 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: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -602.051900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.051900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.519732 (E_RNA) where: Base-Base interactions energy: -440.622 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.125 local terms energy: -162.186765 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -588.788286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.788286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.146462 (E_RNA) where: Base-Base interactions energy: -434.239 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.001 local terms energy: -154.905659 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -584.245952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.245952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.365326 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.009 local terms energy: -159.083610 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -547.812876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.812876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.111286 (E_RNA) where: Base-Base interactions energy: -406.380 where: short stacking energy: -149.881 Base-Backbone interact. energy: -1.160 local terms energy: -141.924159 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -568.023035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.023035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.151653 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.001 local terms energy: -149.344915 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -48.478 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: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -514.349261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.349261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.544094 (E_RNA) where: Base-Base interactions energy: -371.152 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.031 local terms energy: -144.360859 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -492.313114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.313114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.947985 (E_RNA) where: Base-Base interactions energy: -377.828 where: short stacking energy: -143.155 Base-Backbone interact. energy: -0.286 local terms energy: -115.834091 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -492.732765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.732765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.502826 (E_RNA) where: Base-Base interactions energy: -366.185 where: short stacking energy: -132.520 Base-Backbone interact. energy: 1.285 local terms energy: -129.050172 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -422.810759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.810759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.528717 (E_RNA) where: Base-Base interactions energy: -318.217 where: short stacking energy: -113.138 Base-Backbone interact. energy: 1.055 local terms energy: -109.220674 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -604.945113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.156070 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.575 local terms energy: -167.550672 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.807 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: 113 Temperature: 0.950000 Total energy: -592.183845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.183845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.466076 (E_RNA) where: Base-Base interactions energy: -436.999 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.079 local terms energy: -155.387303 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -47.663 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: 113 Temperature: 1.000000 Total energy: -585.807984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.807984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.014314 (E_RNA) where: Base-Base interactions energy: -419.091 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.003 local terms energy: -167.210697 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.206 (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: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -590.144887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.144887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.587731 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.001 local terms energy: -157.130326 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -548.564406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.564406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.242260 (E_RNA) where: Base-Base interactions energy: -404.525 where: short stacking energy: -146.869 Base-Backbone interact. energy: 1.214 local terms energy: -145.997032 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -572.969650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.969650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.246073 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.157 local terms energy: -144.572253 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.476 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: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -508.626605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.626605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.523664 (E_RNA) where: Base-Base interactions energy: -379.825 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.322 local terms energy: -129.564606 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -492.112950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.112950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.330449 (E_RNA) where: Base-Base interactions energy: -370.659 where: short stacking energy: -134.377 Base-Backbone interact. energy: 4.556 local terms energy: -128.099694 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -481.352127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.352127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.722335 (E_RNA) where: Base-Base interactions energy: -370.622 where: short stacking energy: -131.086 Base-Backbone interact. energy: 0.919 local terms energy: -113.018796 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 1.370 (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: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -418.310282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.310282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.022934 (E_RNA) where: Base-Base interactions energy: -309.627 where: short stacking energy: -111.756 Base-Backbone interact. energy: -0.366 local terms energy: -115.863499 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -606.657469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.657469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.737394 (E_RNA) where: Base-Base interactions energy: -438.698 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.003 local terms energy: -168.036911 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -591.830017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.202215 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.003 local terms energy: -157.805104 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -50.192 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: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -592.720790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.720790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.110900 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.060 local terms energy: -161.859274 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -591.659857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.659857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.957286 (E_RNA) where: Base-Base interactions energy: -424.450 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.002 local terms energy: -167.548376 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -574.828859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.828859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.080346 (E_RNA) where: Base-Base interactions energy: -427.690 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.001 local terms energy: -147.388767 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -49.256 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: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -531.768439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.768439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.624308 (E_RNA) where: Base-Base interactions energy: -398.031 where: short stacking energy: -146.289 Base-Backbone interact. energy: 3.424 local terms energy: -138.016464 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -38.550 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: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -506.868698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.868698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.034758 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.886 local terms energy: -127.330959 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -483.678765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.678765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.751301 (E_RNA) where: Base-Base interactions energy: -351.231 where: short stacking energy: -143.801 Base-Backbone interact. energy: -0.875 local terms energy: -136.084607 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -415.415739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.415739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.719024 (E_RNA) where: Base-Base interactions energy: -310.133 where: short stacking energy: -110.079 Base-Backbone interact. energy: 2.599 local terms energy: -113.184713 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -416.100865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.100865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.706037 (E_RNA) where: Base-Base interactions energy: -317.358 where: short stacking energy: -119.268 Base-Backbone interact. energy: -0.383 local terms energy: -115.964926 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 17.605 (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: 115 Temperature: 0.900000 Total energy: -602.335638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.335638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.481692 (E_RNA) where: Base-Base interactions energy: -434.401 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.006 local terms energy: -168.075199 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -597.704974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.704974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.958457 (E_RNA) where: Base-Base interactions energy: -435.278 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.001 local terms energy: -162.678811 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -588.153355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.153355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.398048 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.029 local terms energy: -160.270143 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -589.431052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.431052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.833407 (E_RNA) where: Base-Base interactions energy: -428.993 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.007 local terms energy: -160.876389 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -566.264583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.264583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.502139 (E_RNA) where: Base-Base interactions energy: -423.171 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.002 local terms energy: -143.329643 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.566 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: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -523.951783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.951783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.742564 (E_RNA) where: Base-Base interactions energy: -390.247 where: short stacking energy: -148.815 Base-Backbone interact. energy: 4.854 local terms energy: -139.349423 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -519.071234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.071234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.081700 (E_RNA) where: Base-Base interactions energy: -387.093 where: short stacking energy: -145.313 Base-Backbone interact. energy: 0.008 local terms energy: -133.025135 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -485.754109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.754109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.168776 (E_RNA) where: Base-Base interactions energy: -360.975 where: short stacking energy: -136.630 Base-Backbone interact. energy: 0.084 local terms energy: -126.277479 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -411.235802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.235802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.017206 (E_RNA) where: Base-Base interactions energy: -297.158 where: short stacking energy: -107.836 Base-Backbone interact. energy: -0.783 local terms energy: -123.644375 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -407.502486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.502486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.199094 (E_RNA) where: Base-Base interactions energy: -300.751 where: short stacking energy: -112.085 Base-Backbone interact. energy: -0.150 local terms energy: -117.510536 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 10.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -611.098058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.098058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.289873 (E_RNA) where: Base-Base interactions energy: -446.914 where: short stacking energy: -174.264 Base-Backbone interact. energy: -0.004 local terms energy: -164.372483 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.620 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: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -601.165041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.165041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.306296 (E_RNA) where: Base-Base interactions energy: -441.159 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.078 local terms energy: -160.069439 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -51.983 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: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -593.913332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.913332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.054106 (E_RNA) where: Base-Base interactions energy: -434.247 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.414 local terms energy: -159.393520 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -47.221 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: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -580.825347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.825347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.021329 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -165.297 Base-Backbone interact. energy: 0.639 local terms energy: -152.624791 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -48.923 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: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -569.298648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.298648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.743016 (E_RNA) where: Base-Base interactions energy: -418.414 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.004 local terms energy: -151.324839 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -49.783 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: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -521.937329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.937329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.331371 (E_RNA) where: Base-Base interactions energy: -395.481 where: short stacking energy: -143.708 Base-Backbone interact. energy: 3.616 local terms energy: -130.465789 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -37.686 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -505.176709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.176709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.903136 (E_RNA) where: Base-Base interactions energy: -376.180 where: short stacking energy: -138.418 Base-Backbone interact. energy: -0.341 local terms energy: -129.381668 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -510.160194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.160194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.742385 (E_RNA) where: Base-Base interactions energy: -377.349 where: short stacking energy: -142.113 Base-Backbone interact. energy: 0.921 local terms energy: -134.314874 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -34.929 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: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -429.076439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.076439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.828418 (E_RNA) where: Base-Base interactions energy: -315.567 where: short stacking energy: -114.535 Base-Backbone interact. energy: -0.002 local terms energy: -117.259394 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -428.186552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.186552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.229847 (E_RNA) where: Base-Base interactions energy: -317.272 where: short stacking energy: -107.504 Base-Backbone interact. energy: 0.622 local terms energy: -117.320114 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -602.468531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.798235 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.000 local terms energy: -169.136123 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -591.839569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.839569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.006681 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.002 local terms energy: -157.859479 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -52.126 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: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -598.995976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.995976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.210409 (E_RNA) where: Base-Base interactions energy: -428.098 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.001 local terms energy: -171.111584 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -51.013 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -583.317650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.317650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.507499 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.001 local terms energy: -152.999939 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.879 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: 117 Temperature: 1.100000 Total energy: -583.450926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.450926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.946899 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.111 local terms energy: -160.760047 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -532.726289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.726289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.681356 (E_RNA) where: Base-Base interactions energy: -397.432 where: short stacking energy: -149.688 Base-Backbone interact. energy: -1.531 local terms energy: -134.718743 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -507.556590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.556590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.321419 (E_RNA) where: Base-Base interactions energy: -377.307 where: short stacking energy: -145.159 Base-Backbone interact. energy: 1.909 local terms energy: -133.923904 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -504.846692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.846692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.327625 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -145.027 Base-Backbone interact. energy: 0.213 local terms energy: -117.098936 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -37.604 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: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -484.194119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.194119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.536954 (E_RNA) where: Base-Base interactions energy: -357.852 where: short stacking energy: -136.995 Base-Backbone interact. energy: 0.077 local terms energy: -130.768600 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 4.343 (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: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -380.190277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.190277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.590733 (E_RNA) where: Base-Base interactions energy: -272.316 where: short stacking energy: -103.801 Base-Backbone interact. energy: 0.424 local terms energy: -121.698635 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 13.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -614.408613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.408613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.587572 (E_RNA) where: Base-Base interactions energy: -443.699 where: short stacking energy: -176.582 Base-Backbone interact. energy: -0.001 local terms energy: -170.887576 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -593.634471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.634471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.964471 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.011 local terms energy: -160.995311 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.149 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: 118 Temperature: 1.000000 Total energy: -583.337070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.337070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756590 (E_RNA) where: Base-Base interactions energy: -427.600 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.345 local terms energy: -156.510732 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -586.079926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.079926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.636836 (E_RNA) where: Base-Base interactions energy: -431.772 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.809 local terms energy: -154.056516 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -575.699342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.699342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924630 (E_RNA) where: Base-Base interactions energy: -426.342 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.003 local terms energy: -150.317349 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -527.963435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.963435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.555627 (E_RNA) where: Base-Base interactions energy: -398.515 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.378 local terms energy: -129.661760 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -41.533 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: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -511.819667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.819667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.702628 (E_RNA) where: Base-Base interactions energy: -376.600 where: short stacking energy: -134.857 Base-Backbone interact. energy: -0.711 local terms energy: -135.391432 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -37.693 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: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -524.816225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.816225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.156474 (E_RNA) where: Base-Base interactions energy: -390.506 where: short stacking energy: -143.927 Base-Backbone interact. energy: 1.146 local terms energy: -136.708506 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -490.604872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.604872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.359255 (E_RNA) where: Base-Base interactions energy: -366.806 where: short stacking energy: -135.288 Base-Backbone interact. energy: -0.083 local terms energy: -126.470419 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -385.634726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.634726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.306721 (E_RNA) where: Base-Base interactions energy: -293.691 where: short stacking energy: -106.888 Base-Backbone interact. energy: -0.380 local terms energy: -98.235774 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -606.191631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.191631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.510394 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.001 local terms energy: -173.390942 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -50.267 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: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -607.467498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.467498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.856447 (E_RNA) where: Base-Base interactions energy: -443.005 where: short stacking energy: -173.768 Base-Backbone interact. energy: -0.238 local terms energy: -164.612867 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -589.636175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.636175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.584899 (E_RNA) where: Base-Base interactions energy: -431.987 where: short stacking energy: -165.965 Base-Backbone interact. energy: 1.123 local terms energy: -159.720315 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -584.078536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.078536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.173831 (E_RNA) where: Base-Base interactions energy: -425.956 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.171 local terms energy: -158.047359 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -576.701403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.701403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.004175 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.002 local terms energy: -148.906590 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -49.287 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -522.175552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.175552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.598397 (E_RNA) where: Base-Base interactions energy: -392.977 where: short stacking energy: -145.448 Base-Backbone interact. energy: 1.038 local terms energy: -130.659645 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -523.939677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.939677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.250676 (E_RNA) where: Base-Base interactions energy: -388.960 where: short stacking energy: -145.981 Base-Backbone interact. energy: -0.626 local terms energy: -135.664690 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -484.486314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.486314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.116784 (E_RNA) where: Base-Base interactions energy: -361.499 where: short stacking energy: -139.185 Base-Backbone interact. energy: 0.348 local terms energy: -126.966672 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 3.630 (S_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: 119 Temperature: 1.300000 Total energy: -508.447299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.447299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.966195 (E_RNA) where: Base-Base interactions energy: -382.142 where: short stacking energy: -141.539 Base-Backbone interact. energy: 0.211 local terms energy: -127.035094 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -39.607 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: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -392.933384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.933384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.621492 (E_RNA) where: Base-Base interactions energy: -289.131 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.511 local terms energy: -109.979634 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -601.861050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.861050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.411309 (E_RNA) where: Base-Base interactions energy: -439.280 where: short stacking energy: -173.843 Base-Backbone interact. energy: -0.041 local terms energy: -163.089771 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -600.851698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.851698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.945785 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.004 local terms energy: -164.599194 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -50.818 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: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -581.716625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.716625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362613 (E_RNA) where: Base-Base interactions energy: -421.541 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.004 local terms energy: -160.817704 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -587.213465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.213465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.734602 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -160.338 Base-Backbone interact. energy: 1.467 local terms energy: -164.813915 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -51.803 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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -540.983713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.983713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.979293 (E_RNA) where: Base-Base interactions energy: -400.341 where: short stacking energy: -143.969 Base-Backbone interact. energy: -0.632 local terms energy: -141.006184 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -577.335017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.335017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.704050 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.001 local terms energy: -151.116669 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -514.242181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.242181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.834345 (E_RNA) where: Base-Base interactions energy: -378.725 where: short stacking energy: -139.172 Base-Backbone interact. energy: 0.155 local terms energy: -136.264056 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -39.105 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: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -482.947162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.947162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.949321 (E_RNA) where: Base-Base interactions energy: -361.114 where: short stacking energy: -138.416 Base-Backbone interact. energy: 5.606 local terms energy: -132.782541 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -500.850142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.850142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.708905 (E_RNA) where: Base-Base interactions energy: -357.435 where: short stacking energy: -130.290 Base-Backbone interact. energy: 1.376 local terms energy: -146.927067 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -425.982657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.982657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.993706 (E_RNA) where: Base-Base interactions energy: -323.558 where: short stacking energy: -114.153 Base-Backbone interact. energy: 3.438 local terms energy: -111.873256 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 6.011 (S_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: -615.193147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.193147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.663466 (E_RNA) where: Base-Base interactions energy: -445.152 where: short stacking energy: -175.493 Base-Backbone interact. energy: -0.000 local terms energy: -170.511321 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -51.512 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: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -603.336101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.336101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.733660 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -171.352 Base-Backbone interact. energy: -0.001 local terms energy: -160.288787 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -50.118 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: 121 Temperature: 1.000000 Total energy: -599.524192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.524192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.672444 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.588 local terms energy: -164.591275 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -51.972 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -585.285646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.285646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.668039 (E_RNA) where: Base-Base interactions energy: -425.133 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.837 local terms energy: -159.697446 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.451 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -530.178411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.178411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.300226 (E_RNA) where: Base-Base interactions energy: -394.760 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.510 local terms energy: -135.142139 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -576.911858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.408136 (E_RNA) where: Base-Base interactions energy: -422.980 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.003 local terms energy: -154.424965 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -49.616 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: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -535.579118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.579118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.834493 (E_RNA) where: Base-Base interactions energy: -391.691 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.198 local terms energy: -143.946117 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -524.638089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.638089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.457076 (E_RNA) where: Base-Base interactions energy: -394.229 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.070 local terms energy: -131.157644 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -40.989 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: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -460.146508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.146508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.564127 (E_RNA) where: Base-Base interactions energy: -356.675 where: short stacking energy: -134.403 Base-Backbone interact. energy: -0.865 local terms energy: -110.023766 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -410.505936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.505936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.519828 (E_RNA) where: Base-Base interactions energy: -298.931 where: short stacking energy: -98.718 Base-Backbone interact. energy: -0.580 local terms energy: -115.395848 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -604.129091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.129091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.423001 (E_RNA) where: Base-Base interactions energy: -435.833 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.078 local terms energy: -168.511972 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -51.570 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -607.426046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.426046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.539205 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.002 local terms energy: -164.802644 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -590.143808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.143808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.526850 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.000 local terms energy: -163.877407 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -573.415887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.415887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.801860 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.001 local terms energy: -151.324873 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -580.726850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.123269 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.001 local terms energy: -150.101033 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.984 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: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -511.547066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.547066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.527407 (E_RNA) where: Base-Base interactions energy: -377.484 where: short stacking energy: -133.478 Base-Backbone interact. energy: 1.305 local terms energy: -136.349184 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -39.035 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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -531.296335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.296335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.825468 (E_RNA) where: Base-Base interactions energy: -398.921 where: short stacking energy: -148.497 Base-Backbone interact. energy: 1.350 local terms energy: -135.407299 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -518.175046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.175046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.573383 (E_RNA) where: Base-Base interactions energy: -385.973 where: short stacking energy: -137.803 Base-Backbone interact. energy: 3.585 local terms energy: -136.185734 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -38.328 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: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -446.841409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.841409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.690966 (E_RNA) where: Base-Base interactions energy: -337.852 where: short stacking energy: -120.385 Base-Backbone interact. energy: 0.545 local terms energy: -114.907306 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -462.736032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.736032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.308749 (E_RNA) where: Base-Base interactions energy: -349.574 where: short stacking energy: -134.114 Base-Backbone interact. energy: -0.532 local terms energy: -119.202907 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -604.758302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.758302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.907946 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.001 local terms energy: -166.936326 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -51.293 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: 123 Temperature: 0.950000 Total energy: -602.096617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.096617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.623296 (E_RNA) where: Base-Base interactions energy: -436.799 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.005 local terms energy: -165.818859 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -49.376 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: 123 Temperature: 1.000000 Total energy: -594.466866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.466866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.716775 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.619 local terms energy: -162.234217 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -50.134 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: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -578.428805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.428805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.557476 (E_RNA) where: Base-Base interactions energy: -427.889 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.001 local terms energy: -150.667653 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -47.145 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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -577.499134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.499134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.000568 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.001 local terms energy: -153.203798 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -539.754597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.754597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.141440 (E_RNA) where: Base-Base interactions energy: -401.923 where: short stacking energy: -145.572 Base-Backbone interact. energy: 1.477 local terms energy: -140.093369 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -516.092506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.092506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.211945 (E_RNA) where: Base-Base interactions energy: -386.327 where: short stacking energy: -143.023 Base-Backbone interact. energy: 0.612 local terms energy: -132.497420 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 2.119 (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: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -508.410394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.410394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.866076 (E_RNA) where: Base-Base interactions energy: -390.154 where: short stacking energy: -147.403 Base-Backbone interact. energy: 2.353 local terms energy: -121.333093 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -455.457002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.457002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.088418 (E_RNA) where: Base-Base interactions energy: -327.336 where: short stacking energy: -114.932 Base-Backbone interact. energy: -0.059 local terms energy: -130.813591 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -475.950490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.950490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.532124 (E_RNA) where: Base-Base interactions energy: -354.576 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.135 local terms energy: -124.821022 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -38.951 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: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -607.335173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.335173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.679855 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.011 local terms energy: -170.037302 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -599.712376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.712376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.983307 (E_RNA) where: Base-Base interactions energy: -440.218 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.002 local terms energy: -159.763879 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.260 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -597.982310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.982310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.714558 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.165 local terms energy: -166.530929 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -580.405199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.405199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.574965 (E_RNA) where: Base-Base interactions energy: -430.885 where: short stacking energy: -167.879 Base-Backbone interact. energy: 0.054 local terms energy: -149.743868 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -50.453 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -545.188742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.188742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.607370 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -152.560 Base-Backbone interact. energy: 0.582 local terms energy: -137.378086 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -568.576183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.576183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.821551 (E_RNA) where: Base-Base interactions energy: -424.110 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.001 local terms energy: -145.022200 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -519.214538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.214538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.137037 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -144.209 Base-Backbone interact. energy: 3.323 local terms energy: -138.473353 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -504.007891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.007891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.724384 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -139.350 Base-Backbone interact. energy: 0.310 local terms energy: -129.044187 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -38.495 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: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -476.345836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.345836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.567828 (E_RNA) where: Base-Base interactions energy: -356.557 where: short stacking energy: -125.018 Base-Backbone interact. energy: -0.014 local terms energy: -121.995922 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -40.457 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: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -443.420245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.420245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.249925 (E_RNA) where: Base-Base interactions energy: -329.354 where: short stacking energy: -126.578 Base-Backbone interact. energy: 0.238 local terms energy: -125.603594 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 10.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -606.482104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.482104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.578498 (E_RNA) where: Base-Base interactions energy: -434.228 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.001 local terms energy: -172.357476 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -601.444035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.444035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.000893 (E_RNA) where: Base-Base interactions energy: -433.609 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.730 local terms energy: -167.661526 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -50.190 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: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -586.241190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.241190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.744690 (E_RNA) where: Base-Base interactions energy: -424.133 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.001 local terms energy: -162.610588 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -580.155148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.155148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428088 (E_RNA) where: Base-Base interactions energy: -428.810 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.001 local terms energy: -151.616639 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -536.417697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.417697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.700068 (E_RNA) where: Base-Base interactions energy: -402.037 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.743 local terms energy: -134.024221 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -570.328037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.328037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.567168 (E_RNA) where: Base-Base interactions energy: -420.949 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.295 local terms energy: -149.323155 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -525.183871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.183871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.712351 (E_RNA) where: Base-Base interactions energy: -383.034 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.043 local terms energy: -142.635733 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -38.433 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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -516.723052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.723052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.915597 (E_RNA) where: Base-Base interactions energy: -385.756 where: short stacking energy: -141.750 Base-Backbone interact. energy: 2.602 local terms energy: -133.761503 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -39.313 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: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -461.146054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.146054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.327049 (E_RNA) where: Base-Base interactions energy: -341.006 where: short stacking energy: -127.464 Base-Backbone interact. energy: -0.100 local terms energy: -123.220490 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 3.181 (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: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -426.804607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.804607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.837627 (E_RNA) where: Base-Base interactions energy: -320.670 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.172 local terms energy: -115.995070 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 10.033 (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: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -604.900235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.900235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.285417 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.124 local terms energy: -166.478438 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -50.649 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: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -597.560870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.560870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.876049 (E_RNA) where: Base-Base interactions energy: -440.123 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.002 local terms energy: -157.751254 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -49.807 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -591.831929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.831929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.328145 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.002 local terms energy: -155.074042 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -578.606168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.606168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.911181 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.175 local terms energy: -151.378679 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -48.799 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: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -591.557160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.557160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.849941 (E_RNA) where: Base-Base interactions energy: -425.639 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.279 local terms energy: -167.464358 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -547.749944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.749944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.678375 (E_RNA) where: Base-Base interactions energy: -406.441 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.283 local terms energy: -141.954331 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -43.418 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -509.656261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.656261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.604416 (E_RNA) where: Base-Base interactions energy: -377.157 where: short stacking energy: -138.668 Base-Backbone interact. energy: -0.038 local terms energy: -133.408748 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -514.190217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.190217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.020596 (E_RNA) where: Base-Base interactions energy: -378.561 where: short stacking energy: -136.544 Base-Backbone interact. energy: -0.056 local terms energy: -137.403946 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -471.656091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.656091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.402516 (E_RNA) where: Base-Base interactions energy: -350.474 where: short stacking energy: -136.407 Base-Backbone interact. energy: -0.074 local terms energy: -123.853692 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -459.981310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.981310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.345506 (E_RNA) where: Base-Base interactions energy: -344.328 where: short stacking energy: -132.425 Base-Backbone interact. energy: 0.179 local terms energy: -119.196697 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -607.726116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.726116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.983422 (E_RNA) where: Base-Base interactions energy: -446.995 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.000 local terms energy: -160.988320 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -596.601111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.601111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.885788 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.002 local terms energy: -160.044980 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -594.912572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.912572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023240 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.000 local terms energy: -160.980268 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -52.798 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -591.461673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.461673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.098568 (E_RNA) where: Base-Base interactions energy: -428.080 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.001 local terms energy: -164.017239 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -51.135 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: 127 Temperature: 1.100000 Total energy: -567.844602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.844602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.172872 (E_RNA) where: Base-Base interactions energy: -418.927 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.020 local terms energy: -149.225683 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -506.807029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.807029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.029485 (E_RNA) where: Base-Base interactions energy: -379.107 where: short stacking energy: -138.690 Base-Backbone interact. energy: 0.078 local terms energy: -128.000750 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -36.574 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: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -526.625392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.625392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.739595 (E_RNA) where: Base-Base interactions energy: -396.195 where: short stacking energy: -148.234 Base-Backbone interact. energy: 2.467 local terms energy: -133.012222 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -41.440 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: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -500.038205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.038205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.633175 (E_RNA) where: Base-Base interactions energy: -363.048 where: short stacking energy: -127.036 Base-Backbone interact. energy: 0.601 local terms energy: -138.186451 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -39.098 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: 127 Temperature: 1.300000 Total energy: -466.014009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.014009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.991585 (E_RNA) where: Base-Base interactions energy: -348.375 where: short stacking energy: -139.897 Base-Backbone interact. energy: -0.306 local terms energy: -124.310693 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -479.825761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.825761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.166711 (E_RNA) where: Base-Base interactions energy: -352.014 where: short stacking energy: -135.261 Base-Backbone interact. energy: 1.596 local terms energy: -131.749029 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 2.341 (S_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: 128 Temperature: 0.900000 Total energy: -605.494333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.494333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831877 (E_RNA) where: Base-Base interactions energy: -438.969 where: short stacking energy: -175.377 Base-Backbone interact. energy: -0.000 local terms energy: -166.862456 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.831 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: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -595.459985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.748721 (E_RNA) where: Base-Base interactions energy: -432.570 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.002 local terms energy: -163.176774 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -592.128795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.128795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.323863 (E_RNA) where: Base-Base interactions energy: -437.535 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.041 local terms energy: -154.747183 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -50.694 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: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -583.407939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.407939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.659697 (E_RNA) where: Base-Base interactions energy: -427.491 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.003 local terms energy: -156.165873 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -47.795 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: 128 Temperature: 1.100000 Total energy: -588.837105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.837105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.961584 (E_RNA) where: Base-Base interactions energy: -430.594 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.001 local terms energy: -158.366872 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -49.966 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: 128 Temperature: 1.150000 Total energy: -513.374906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.374906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.677096 (E_RNA) where: Base-Base interactions energy: -375.687 where: short stacking energy: -140.336 Base-Backbone interact. energy: 0.290 local terms energy: -141.280398 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -525.353526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.353526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.605046 (E_RNA) where: Base-Base interactions energy: -393.209 where: short stacking energy: -148.684 Base-Backbone interact. energy: 1.066 local terms energy: -133.633965 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -504.481923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.481923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.134592 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -143.800 Base-Backbone interact. energy: 3.160 local terms energy: -116.651803 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -39.832 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: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -488.770413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.770413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.257812 (E_RNA) where: Base-Base interactions energy: -358.491 where: short stacking energy: -137.609 Base-Backbone interact. energy: -0.397 local terms energy: -134.369962 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -454.178997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.178997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.191997 (E_RNA) where: Base-Base interactions energy: -344.775 where: short stacking energy: -138.550 Base-Backbone interact. energy: 0.135 local terms energy: -117.552455 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 8.013 (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: 129 Temperature: 0.900000 Total energy: -593.978105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.978105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.211349 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.001 local terms energy: -157.917086 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.890 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: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -599.166771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.166771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.500625 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.001 local terms energy: -165.005953 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.474 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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -590.813720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.813720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.316110 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.000 local terms energy: -161.428091 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -588.913508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.913508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.227729 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.045 local terms energy: -165.745345 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -51.973 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: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -577.971276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.971276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578456 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.001 local terms energy: -155.744867 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -533.804168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.804168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.423970 (E_RNA) where: Base-Base interactions energy: -406.653 where: short stacking energy: -150.985 Base-Backbone interact. energy: 2.057 local terms energy: -130.056616 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -500.279661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.279661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.804185 (E_RNA) where: Base-Base interactions energy: -380.714 where: short stacking energy: -138.977 Base-Backbone interact. energy: 3.955 local terms energy: -124.045176 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -512.821124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.821124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.692525 (E_RNA) where: Base-Base interactions energy: -379.853 where: short stacking energy: -146.098 Base-Backbone interact. energy: 1.801 local terms energy: -135.640740 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -40.884 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: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -477.276992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.276992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.332828 (E_RNA) where: Base-Base interactions energy: -340.674 where: short stacking energy: -119.749 Base-Backbone interact. energy: 0.936 local terms energy: -138.594996 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -458.226621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.226621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.768869 (E_RNA) where: Base-Base interactions energy: -352.053 where: short stacking energy: -123.739 Base-Backbone interact. energy: 1.635 local terms energy: -112.350598 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -609.759696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.759696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.125431 (E_RNA) where: Base-Base interactions energy: -443.343 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.402 local terms energy: -166.380092 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -596.251944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.251944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.342030 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.001 local terms energy: -157.477409 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.346 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: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -594.112058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.112058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.236537 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.711 local terms energy: -160.052764 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -595.711230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.711230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.765486 (E_RNA) where: Base-Base interactions energy: -430.341 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.043 local terms energy: -165.381631 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -51.070 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: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -542.220618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.220618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.607922 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.078 local terms energy: -137.154067 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -571.467072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.467072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.706463 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.001 local terms energy: -151.877146 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -513.657594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.657594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.020516 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -145.873 Base-Backbone interact. energy: -0.847 local terms energy: -123.099279 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -509.896842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.896842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.716173 (E_RNA) where: Base-Base interactions energy: -379.664 where: short stacking energy: -135.851 Base-Backbone interact. energy: -0.619 local terms energy: -130.432849 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -39.725 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: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -447.120724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.120724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.457206 (E_RNA) where: Base-Base interactions energy: -337.783 where: short stacking energy: -127.793 Base-Backbone interact. energy: -0.920 local terms energy: -111.898285 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -482.901520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.901520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.214013 (E_RNA) where: Base-Base interactions energy: -361.246 where: short stacking energy: -138.538 Base-Backbone interact. energy: -0.854 local terms energy: -124.114716 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -607.799806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.799806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.135031 (E_RNA) where: Base-Base interactions energy: -445.302 where: short stacking energy: -176.440 Base-Backbone interact. energy: -0.005 local terms energy: -162.827709 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -47.813 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: 131 Temperature: 0.950000 Total energy: -598.136259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.136259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.338882 (E_RNA) where: Base-Base interactions energy: -447.351 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.124 local terms energy: -153.366707 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -601.675869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.675869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.824168 (E_RNA) where: Base-Base interactions energy: -442.888 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.157 local terms energy: -158.779191 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.429 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: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -577.638733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.851662 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.041 local terms energy: -148.746112 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -47.168 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: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -530.743576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.743576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.202491 (E_RNA) where: Base-Base interactions energy: -398.158 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.298 local terms energy: -132.945265 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -570.087857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.087857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.355236 (E_RNA) where: Base-Base interactions energy: -422.449 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.008 local terms energy: -147.897414 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.399 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: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -506.131921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.131921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.205636 (E_RNA) where: Base-Base interactions energy: -374.067 where: short stacking energy: -134.035 Base-Backbone interact. energy: -0.008 local terms energy: -135.130232 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -475.147485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.147485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.478090 (E_RNA) where: Base-Base interactions energy: -350.582 where: short stacking energy: -135.648 Base-Backbone interact. energy: 0.313 local terms energy: -128.209454 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -500.733469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.733469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.927243 (E_RNA) where: Base-Base interactions energy: -376.446 where: short stacking energy: -138.634 Base-Backbone interact. energy: 0.281 local terms energy: -126.762796 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -36.918 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: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -440.134912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.134912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.574406 (E_RNA) where: Base-Base interactions energy: -329.359 where: short stacking energy: -118.656 Base-Backbone interact. energy: -0.977 local terms energy: -117.238349 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 7.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -605.573317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.573317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.689926 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.002 local terms energy: -169.939604 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -601.364671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.364671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.960457 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.239 local terms energy: -162.171482 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -591.255433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.255433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.641493 (E_RNA) where: Base-Base interactions energy: -430.559 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.000 local terms energy: -161.082188 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -52.562 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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -587.370900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.370900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.430138 (E_RNA) where: Base-Base interactions energy: -437.688 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.013 local terms energy: -149.729171 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -50.953 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: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -571.838121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.838121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.986750 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.001 local terms energy: -144.475503 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -533.747629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.747629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.354258 (E_RNA) where: Base-Base interactions energy: -401.658 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.147 local terms energy: -132.971645 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -505.642183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.642183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.926154 (E_RNA) where: Base-Base interactions energy: -375.045 where: short stacking energy: -133.812 Base-Backbone interact. energy: -0.224 local terms energy: -131.656788 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -479.253160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.253160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.693050 (E_RNA) where: Base-Base interactions energy: -369.090 where: short stacking energy: -129.851 Base-Backbone interact. energy: -0.070 local terms energy: -110.532752 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -35.652 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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -500.881693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.881693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.201566 (E_RNA) where: Base-Base interactions energy: -363.728 where: short stacking energy: -132.853 Base-Backbone interact. energy: -0.780 local terms energy: -136.694009 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -39.752 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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -448.384975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.384975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.620142 (E_RNA) where: Base-Base interactions energy: -334.425 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.248 local terms energy: -116.946953 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -600.190521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.190521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.274984 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.016 local terms energy: -164.673902 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -597.860370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.860370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.211699 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -170.102 Base-Backbone interact. energy: -0.001 local terms energy: -162.148439 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -584.727440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.727440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.856999 (E_RNA) where: Base-Base interactions energy: -425.741 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.001 local terms energy: -159.114537 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -50.754 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: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -578.643957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.643957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029188 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.003 local terms energy: -160.505997 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -49.887 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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -578.331475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.331475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.540067 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.001 local terms energy: -146.853026 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.111 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: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -512.034444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.034444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.050790 (E_RNA) where: Base-Base interactions energy: -366.568 where: short stacking energy: -136.980 Base-Backbone interact. energy: -0.589 local terms energy: -147.894027 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -537.577163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.577163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.282241 (E_RNA) where: Base-Base interactions energy: -410.111 where: short stacking energy: -151.031 Base-Backbone interact. energy: 1.116 local terms energy: -129.286781 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -42.510 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -511.769906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.769906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.989665 (E_RNA) where: Base-Base interactions energy: -381.697 where: short stacking energy: -149.002 Base-Backbone interact. energy: 0.188 local terms energy: -131.480781 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -468.210710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.210710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.951397 (E_RNA) where: Base-Base interactions energy: -361.227 where: short stacking energy: -136.943 Base-Backbone interact. energy: -0.621 local terms energy: -108.103099 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 1.741 (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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -450.420577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.420577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.279400 (E_RNA) where: Base-Base interactions energy: -336.459 where: short stacking energy: -128.228 Base-Backbone interact. energy: -1.001 local terms energy: -116.819130 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -606.173057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.173057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.480634 (E_RNA) where: Base-Base interactions energy: -443.557 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.001 local terms energy: -162.923583 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -594.542642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.542642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.587226 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.001 local terms energy: -165.827944 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -581.932478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.932478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302787 (E_RNA) where: Base-Base interactions energy: -426.332 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.013 local terms energy: -155.957454 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -587.570684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.809411 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.007 local terms energy: -164.790521 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.026 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: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -571.489693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.489693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.213284 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.212 local terms energy: -155.137188 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -45.703 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: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -524.504370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.504370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.210196 (E_RNA) where: Base-Base interactions energy: -375.829 where: short stacking energy: -140.172 Base-Backbone interact. energy: 0.280 local terms energy: -150.662121 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -537.140480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.140480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.825009 (E_RNA) where: Base-Base interactions energy: -397.643 where: short stacking energy: -146.958 Base-Backbone interact. energy: -0.117 local terms energy: -140.065746 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -38.545 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: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -503.227914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.227914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.726913 (E_RNA) where: Base-Base interactions energy: -377.360 where: short stacking energy: -143.050 Base-Backbone interact. energy: 1.352 local terms energy: -127.718525 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -464.491790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.491790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.165950 (E_RNA) where: Base-Base interactions energy: -350.832 where: short stacking energy: -124.600 Base-Backbone interact. energy: -0.091 local terms energy: -116.242934 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 2.674 (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: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -442.649921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.649921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.958296 (E_RNA) where: Base-Base interactions energy: -328.274 where: short stacking energy: -123.360 Base-Backbone interact. energy: 3.181 local terms energy: -120.865395 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -606.820008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.820008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.233601 (E_RNA) where: Base-Base interactions energy: -445.246 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.000 local terms energy: -163.757528 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -587.994155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.994155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.131471 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.122 local terms energy: -164.025434 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -588.399755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.399755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.821969 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.026 local terms energy: -161.462383 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -575.538181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.285071 (E_RNA) where: Base-Base interactions energy: -411.525 where: short stacking energy: -160.172 Base-Backbone interact. energy: 0.379 local terms energy: -165.139260 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -575.227251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.227251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.620605 (E_RNA) where: Base-Base interactions energy: -424.438 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.120 local terms energy: -151.062691 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -50.752 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: 135 Temperature: 1.150000 Total energy: -533.022936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.022936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.988917 (E_RNA) where: Base-Base interactions energy: -398.721 where: short stacking energy: -148.954 Base-Backbone interact. energy: 1.117 local terms energy: -136.384931 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -512.166681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.166681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.417764 (E_RNA) where: Base-Base interactions energy: -382.816 where: short stacking energy: -142.064 Base-Backbone interact. energy: -0.011 local terms energy: -133.113631 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -479.380494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.380494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.504511 (E_RNA) where: Base-Base interactions energy: -353.024 where: short stacking energy: -132.471 Base-Backbone interact. energy: 4.120 local terms energy: -132.600328 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -456.610461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.610461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.969282 (E_RNA) where: Base-Base interactions energy: -342.982 where: short stacking energy: -128.204 Base-Backbone interact. energy: 3.816 local terms energy: -119.803416 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -449.774274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.774274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.502145 (E_RNA) where: Base-Base interactions energy: -327.876 where: short stacking energy: -129.254 Base-Backbone interact. energy: -0.158 local terms energy: -128.468741 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -605.478353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.478353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.834759 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.003 local terms energy: -177.589376 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -52.207 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: 136 Temperature: 0.950000 Total energy: -588.431819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.431819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.647760 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.124 local terms energy: -158.558017 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -51.121 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: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -592.660098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.660098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.808632 (E_RNA) where: Base-Base interactions energy: -436.473 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.001 local terms energy: -156.334662 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -576.776352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.776352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.192795 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.000 local terms energy: -153.998988 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -575.293857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.293857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.792094 (E_RNA) where: Base-Base interactions energy: -417.704 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.002 local terms energy: -158.085607 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -52.056 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -518.711700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.711700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.207583 (E_RNA) where: Base-Base interactions energy: -391.908 where: short stacking energy: -148.492 Base-Backbone interact. energy: 1.548 local terms energy: -128.848183 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -42.124 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: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -510.962756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.962756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.060735 (E_RNA) where: Base-Base interactions energy: -376.794 where: short stacking energy: -143.700 Base-Backbone interact. energy: -0.628 local terms energy: -134.638415 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -494.199893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.199893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.677331 (E_RNA) where: Base-Base interactions energy: -365.749 where: short stacking energy: -138.154 Base-Backbone interact. energy: 1.436 local terms energy: -131.363485 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -460.562524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.562524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.345222 (E_RNA) where: Base-Base interactions energy: -345.993 where: short stacking energy: -130.723 Base-Backbone interact. energy: 0.123 local terms energy: -116.475823 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -35.655 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: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -466.024430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.024430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.129217 (E_RNA) where: Base-Base interactions energy: -342.751 where: short stacking energy: -114.995 Base-Backbone interact. energy: 0.430 local terms energy: -124.808000 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -34.615 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: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -602.681635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.681635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876062 (E_RNA) where: Base-Base interactions energy: -436.316 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.198 local terms energy: -166.362262 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -602.523800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.523800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.699370 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.043 local terms energy: -164.945506 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -586.485596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.485596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667721 (E_RNA) where: Base-Base interactions energy: -434.520 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.124 local terms energy: -152.023533 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -48.996 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: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -579.940018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.940018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461564 (E_RNA) where: Base-Base interactions energy: -421.071 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.712 local terms energy: -158.679250 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -572.530159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.530159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.664004 (E_RNA) where: Base-Base interactions energy: -421.430 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.038 local terms energy: -151.196267 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -506.247196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.247196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.481926 (E_RNA) where: Base-Base interactions energy: -365.748 where: short stacking energy: -139.302 Base-Backbone interact. energy: -0.089 local terms energy: -141.645206 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -524.933225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.933225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.433320 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -146.054 Base-Backbone interact. energy: -0.189 local terms energy: -131.482921 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -39.140 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: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -507.826555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.826555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.648777 (E_RNA) where: Base-Base interactions energy: -384.798 where: short stacking energy: -134.916 Base-Backbone interact. energy: -0.635 local terms energy: -123.216013 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -37.875 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -472.355292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.355292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.462118 (E_RNA) where: Base-Base interactions energy: -352.818 where: short stacking energy: -127.193 Base-Backbone interact. energy: 1.175 local terms energy: -122.818510 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -466.392946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.392946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.309839 (E_RNA) where: Base-Base interactions energy: -356.762 where: short stacking energy: -133.087 Base-Backbone interact. energy: 0.249 local terms energy: -113.796823 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -599.888131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.888131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.206090 (E_RNA) where: Base-Base interactions energy: -436.010 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.123 local terms energy: -164.073285 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.360 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -599.699537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.699537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.845226 (E_RNA) where: Base-Base interactions energy: -429.384 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.003 local terms energy: -170.458318 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -52.579 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: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -576.069316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.069316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.149774 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.001 local terms energy: -154.281833 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -579.995761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.995761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.468535 (E_RNA) where: Base-Base interactions energy: -420.804 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.002 local terms energy: -159.663092 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -47.618 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: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -572.492420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.492420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.629045 (E_RNA) where: Base-Base interactions energy: -414.448 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.107 local terms energy: -158.074171 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -50.647 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: 138 Temperature: 1.150000 Total energy: -512.851373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.851373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.838291 (E_RNA) where: Base-Base interactions energy: -373.910 where: short stacking energy: -140.755 Base-Backbone interact. energy: -0.153 local terms energy: -139.775845 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -38.025 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: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -520.599457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.599457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.806185 (E_RNA) where: Base-Base interactions energy: -389.821 where: short stacking energy: -149.277 Base-Backbone interact. energy: 0.287 local terms energy: -131.271626 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -40.099 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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -488.701993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.701993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.523940 (E_RNA) where: Base-Base interactions energy: -375.589 where: short stacking energy: -149.399 Base-Backbone interact. energy: 2.975 local terms energy: -117.910556 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -485.324381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.324381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.623856 (E_RNA) where: Base-Base interactions energy: -351.769 where: short stacking energy: -130.035 Base-Backbone interact. energy: -0.055 local terms energy: -137.799376 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 4.299 (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: 138 Temperature: 1.350000 Total energy: -454.041408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.041408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.669371 (E_RNA) where: Base-Base interactions energy: -349.080 where: short stacking energy: -132.656 Base-Backbone interact. energy: -0.012 local terms energy: -106.663591 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 1.628 (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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -608.354494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.354494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.524343 (E_RNA) where: Base-Base interactions energy: -438.711 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.000 local terms energy: -169.966513 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -599.454450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.454450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.854382 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.042 local terms energy: -161.398557 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -578.607918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.607918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839602 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.633 local terms energy: -149.960163 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -580.344511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.344511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.499277 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.003 local terms energy: -146.607169 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -48.283 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: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -563.388575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.388575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.978720 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.003 local terms energy: -150.791185 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -525.537164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.537164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.883134 (E_RNA) where: Base-Base interactions energy: -398.428 where: short stacking energy: -149.952 Base-Backbone interact. energy: 3.870 local terms energy: -131.324962 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -509.791866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.791866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.252397 (E_RNA) where: Base-Base interactions energy: -378.297 where: short stacking energy: -140.424 Base-Backbone interact. energy: -0.083 local terms energy: -131.871743 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -502.435871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.435871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.327210 (E_RNA) where: Base-Base interactions energy: -364.058 where: short stacking energy: -129.729 Base-Backbone interact. energy: 0.937 local terms energy: -140.206161 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -487.516725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.516725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.734353 (E_RNA) where: Base-Base interactions energy: -353.532 where: short stacking energy: -131.832 Base-Backbone interact. energy: 2.103 local terms energy: -137.305095 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -474.746053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.746053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.841786 (E_RNA) where: Base-Base interactions energy: -370.232 where: short stacking energy: -139.395 Base-Backbone interact. energy: 5.529 local terms energy: -113.138309 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 3.096 (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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -604.537947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.537947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.717440 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.001 local terms energy: -171.023544 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -50.284 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -605.293139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.293139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.555799 (E_RNA) where: Base-Base interactions energy: -432.626 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.320 local terms energy: -172.609153 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -50.073 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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -588.079591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.079591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.237000 (E_RNA) where: Base-Base interactions energy: -430.716 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.002 local terms energy: -157.519140 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -50.490 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: 140 Temperature: 1.050000 Total energy: -578.175090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.175090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.560363 (E_RNA) where: Base-Base interactions energy: -429.623 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.001 local terms energy: -148.937047 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.521 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: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -573.495999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.495999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.362960 (E_RNA) where: Base-Base interactions energy: -413.360 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.001 local terms energy: -161.002466 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.340 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: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -529.971275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.971275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.349000 (E_RNA) where: Base-Base interactions energy: -402.535 where: short stacking energy: -150.872 Base-Backbone interact. energy: 2.064 local terms energy: -131.453034 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -517.286504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.286504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.366743 (E_RNA) where: Base-Base interactions energy: -381.685 where: short stacking energy: -135.516 Base-Backbone interact. energy: -0.013 local terms energy: -139.668449 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -510.193270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.193270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.891288 (E_RNA) where: Base-Base interactions energy: -366.091 where: short stacking energy: -133.668 Base-Backbone interact. energy: -0.585 local terms energy: -146.215576 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -497.401769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.401769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.020412 (E_RNA) where: Base-Base interactions energy: -364.364 where: short stacking energy: -136.940 Base-Backbone interact. energy: 0.482 local terms energy: -135.138591 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -468.485992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.485992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.540356 (E_RNA) where: Base-Base interactions energy: -350.611 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.078 local terms energy: -123.851024 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -609.330881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.330881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.625131 (E_RNA) where: Base-Base interactions energy: -444.211 where: short stacking energy: -176.122 Base-Backbone interact. energy: -0.166 local terms energy: -165.248115 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -51.570 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -602.857796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.857796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.317485 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.238 local terms energy: -174.445867 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -576.182892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.182892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.288638 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.002 local terms energy: -145.667615 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -590.001104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.001104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.193358 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.576 local terms energy: -160.708988 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -52.717 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: 141 Temperature: 1.100000 Total energy: -575.868124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.868124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.978596 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.000 local terms energy: -149.550401 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -522.076392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.076392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.386995 (E_RNA) where: Base-Base interactions energy: -383.785 where: short stacking energy: -142.233 Base-Backbone interact. energy: 1.455 local terms energy: -140.057207 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -40.279 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: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -523.787765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.787765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.165871 (E_RNA) where: Base-Base interactions energy: -379.728 where: short stacking energy: -144.870 Base-Backbone interact. energy: -0.951 local terms energy: -143.866230 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -480.893704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.893704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.475186 (E_RNA) where: Base-Base interactions energy: -365.488 where: short stacking energy: -133.435 Base-Backbone interact. energy: 2.098 local terms energy: -121.085613 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -492.988990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.988990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.657432 (E_RNA) where: Base-Base interactions energy: -367.303 where: short stacking energy: -140.762 Base-Backbone interact. energy: -0.069 local terms energy: -126.284727 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -466.650384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.650384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.284460 (E_RNA) where: Base-Base interactions energy: -351.114 where: short stacking energy: -123.041 Base-Backbone interact. energy: 0.589 local terms energy: -117.760125 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 1.634 (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: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -592.393514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.393514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.906326 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.001 local terms energy: -163.974073 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -50.323 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -601.381940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.381940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.552064 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.001 local terms energy: -163.208325 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -591.386355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.386355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.666135 (E_RNA) where: Base-Base interactions energy: -429.944 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.291 local terms energy: -161.431240 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -49.087 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: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -574.154702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.154702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.576061 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.001 local terms energy: -148.696190 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -582.373630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.373630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.501374 (E_RNA) where: Base-Base interactions energy: -433.709 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.280 local terms energy: -148.512378 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -50.582 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: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -512.253032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.253032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.525294 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -142.554 Base-Backbone interact. energy: -1.106 local terms energy: -132.685233 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -504.181663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.181663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.955528 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.094 local terms energy: -130.401040 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -37.025 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: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -497.904497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.904497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.273868 (E_RNA) where: Base-Base interactions energy: -373.164 where: short stacking energy: -140.627 Base-Backbone interact. energy: -0.157 local terms energy: -127.483242 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -490.080752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.080752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.864792 (E_RNA) where: Base-Base interactions energy: -362.979 where: short stacking energy: -127.478 Base-Backbone interact. energy: 0.543 local terms energy: -128.428193 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -482.704244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.704244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.664324 (E_RNA) where: Base-Base interactions energy: -359.053 where: short stacking energy: -129.922 Base-Backbone interact. energy: -0.203 local terms energy: -125.408167 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 1.960 (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: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -592.933909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.933909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.165331 (E_RNA) where: Base-Base interactions energy: -436.736 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.295 local terms energy: -156.134205 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.297 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: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -599.000257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.000257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.709195 (E_RNA) where: Base-Base interactions energy: -431.039 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.242 local terms energy: -168.428130 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.842 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: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -599.046668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.046668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.189960 (E_RNA) where: Base-Base interactions energy: -438.186 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.000 local terms energy: -161.203836 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -591.941083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.941083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160170 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.000 local terms energy: -164.607778 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -48.938 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: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -582.419381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.419381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.762097 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.002 local terms energy: -153.279378 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -512.362750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.362750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.838772 (E_RNA) where: Base-Base interactions energy: -387.574 where: short stacking energy: -139.686 Base-Backbone interact. energy: -0.014 local terms energy: -125.249960 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -36.852 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: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -502.671170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.671170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.541210 (E_RNA) where: Base-Base interactions energy: -365.350 where: short stacking energy: -142.868 Base-Backbone interact. energy: 0.576 local terms energy: -140.766895 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -503.867668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.867668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.889540 (E_RNA) where: Base-Base interactions energy: -381.828 where: short stacking energy: -140.465 Base-Backbone interact. energy: -0.436 local terms energy: -122.624741 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -498.605815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.605815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.637652 (E_RNA) where: Base-Base interactions energy: -372.726 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.050 local terms energy: -126.882511 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -477.109351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.109351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.400644 (E_RNA) where: Base-Base interactions energy: -351.781 where: short stacking energy: -126.378 Base-Backbone interact. energy: -0.177 local terms energy: -127.442356 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -34.514 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: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -608.769648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.769648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.361256 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.042 local terms energy: -168.393828 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -52.106 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: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -589.984953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.984953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.121690 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.006 local terms energy: -155.683327 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -590.569016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.569016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.847488 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.002 local terms energy: -157.557618 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -593.510661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.510661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.737012 (E_RNA) where: Base-Base interactions energy: -432.547 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.163 local terms energy: -161.027424 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -580.227296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.750115 (E_RNA) where: Base-Base interactions energy: -423.765 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.213 local terms energy: -156.771749 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.368 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: 144 Temperature: 1.150000 Total energy: -501.386016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.386016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.217472 (E_RNA) where: Base-Base interactions energy: -367.656 where: short stacking energy: -137.882 Base-Backbone interact. energy: -1.065 local terms energy: -134.496740 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -38.260 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: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -527.759527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.759527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.545920 (E_RNA) where: Base-Base interactions energy: -388.170 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.541 local terms energy: -139.834338 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -38.545 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: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -501.137555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.137555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.534793 (E_RNA) where: Base-Base interactions energy: -379.311 where: short stacking energy: -143.930 Base-Backbone interact. energy: 0.520 local terms energy: -123.744642 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -498.913732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.913732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.974723 (E_RNA) where: Base-Base interactions energy: -367.056 where: short stacking energy: -133.158 Base-Backbone interact. energy: 2.009 local terms energy: -134.927851 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -489.064898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.064898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.115420 (E_RNA) where: Base-Base interactions energy: -359.669 where: short stacking energy: -140.470 Base-Backbone interact. energy: 4.136 local terms energy: -134.582961 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -39.642 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: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -611.135364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.135364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.401142 (E_RNA) where: Base-Base interactions energy: -441.151 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.003 local terms energy: -170.247398 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -594.973601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.973601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100266 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.002 local terms energy: -162.018220 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -47.364 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -596.663843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.663843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.918953 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.002 local terms energy: -159.890087 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -51.258 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: 145 Temperature: 1.050000 Total energy: -584.720011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.720011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.971174 (E_RNA) where: Base-Base interactions energy: -427.299 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.000 local terms energy: -157.671652 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -50.113 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: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -573.145471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.145471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.632891 (E_RNA) where: Base-Base interactions energy: -424.198 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.238 local terms energy: -149.196164 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -528.837229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.837229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.881937 (E_RNA) where: Base-Base interactions energy: -385.588 where: short stacking energy: -144.686 Base-Backbone interact. energy: 1.686 local terms energy: -145.979483 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -497.816235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.816235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.697506 (E_RNA) where: Base-Base interactions energy: -366.309 where: short stacking energy: -137.613 Base-Backbone interact. energy: -0.545 local terms energy: -132.843243 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -507.622663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.622663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.030623 (E_RNA) where: Base-Base interactions energy: -376.275 where: short stacking energy: -137.863 Base-Backbone interact. energy: 1.609 local terms energy: -133.364122 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -37.820 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: 145 Temperature: 1.300000 Total energy: -501.473509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.473509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.832668 (E_RNA) where: Base-Base interactions energy: -368.917 where: short stacking energy: -134.148 Base-Backbone interact. energy: -0.222 local terms energy: -132.693930 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -39.627 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: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -496.300978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.300978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.297857 (E_RNA) where: Base-Base interactions energy: -373.580 where: short stacking energy: -136.528 Base-Backbone interact. energy: -1.157 local terms energy: -122.561072 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -34.459 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: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -601.789130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.789130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.920762 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.001 local terms energy: -161.149621 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -593.688954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.688954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.950408 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.009 local terms energy: -159.870979 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -590.515942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.515942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.711849 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.290 local terms energy: -161.415177 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -48.237 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -582.458889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.458889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.639694 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.001 local terms energy: -150.880523 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -48.598 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: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -529.133843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.133843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.321682 (E_RNA) where: Base-Base interactions energy: -386.837 where: short stacking energy: -140.330 Base-Backbone interact. energy: 0.163 local terms energy: -145.647487 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 3.188 (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: 146 Temperature: 1.150000 Total energy: -571.700336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.700336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.932458 (E_RNA) where: Base-Base interactions energy: -410.831 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.005 local terms energy: -161.096502 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -51.927 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -490.459020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.459020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.720978 (E_RNA) where: Base-Base interactions energy: -369.956 where: short stacking energy: -136.593 Base-Backbone interact. energy: 2.820 local terms energy: -124.585013 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -495.169759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.169759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.699298 (E_RNA) where: Base-Base interactions energy: -353.347 where: short stacking energy: -136.487 Base-Backbone interact. energy: 1.006 local terms energy: -144.357885 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -39.052 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: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -493.980356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.980356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.324909 (E_RNA) where: Base-Base interactions energy: -360.378 where: short stacking energy: -139.470 Base-Backbone interact. energy: -1.499 local terms energy: -134.539868 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -490.149047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.149047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.918118 (E_RNA) where: Base-Base interactions energy: -370.844 where: short stacking energy: -147.290 Base-Backbone interact. energy: -0.504 local terms energy: -120.570506 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -600.943035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.943035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.100058 (E_RNA) where: Base-Base interactions energy: -439.663 where: short stacking energy: -172.988 Base-Backbone interact. energy: -0.001 local terms energy: -161.436146 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -51.426 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: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -593.371723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.371723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.614870 (E_RNA) where: Base-Base interactions energy: -434.817 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.001 local terms energy: -158.796499 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -590.489979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.489979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600339 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.002 local terms energy: -156.767524 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -589.433136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.433136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.870719 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.008 local terms energy: -164.741113 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -50.378 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: 147 Temperature: 1.100000 Total energy: -542.176663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.176663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.708804 (E_RNA) where: Base-Base interactions energy: -398.515 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.429 local terms energy: -143.764483 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -570.286683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.286683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.419092 (E_RNA) where: Base-Base interactions energy: -419.173 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.076 local terms energy: -151.170542 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.039 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: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -498.819657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.819657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.502691 (E_RNA) where: Base-Base interactions energy: -385.587 where: short stacking energy: -135.561 Base-Backbone interact. energy: -0.476 local terms energy: -113.439096 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -35.900 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: 147 Temperature: 1.250000 Total energy: -499.293802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.293802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.446475 (E_RNA) where: Base-Base interactions energy: -368.103 where: short stacking energy: -141.572 Base-Backbone interact. energy: -0.211 local terms energy: -135.131885 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -479.572197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.572197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.068109 (E_RNA) where: Base-Base interactions energy: -366.543 where: short stacking energy: -138.102 Base-Backbone interact. energy: 0.151 local terms energy: -116.676493 where: bonds (distance) C4'-P energy: -9.835 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -36.325 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: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -496.510254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.510254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.530890 (E_RNA) where: Base-Base interactions energy: -370.341 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.123 local terms energy: -127.066819 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -605.916798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.916798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.083593 (E_RNA) where: Base-Base interactions energy: -442.168 where: short stacking energy: -171.074 Base-Backbone interact. energy: -0.001 local terms energy: -163.914814 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -591.050320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.050320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.386924 (E_RNA) where: Base-Base interactions energy: -428.606 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.262 local terms energy: -162.518590 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.721 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -591.244752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.244752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.561669 (E_RNA) where: Base-Base interactions energy: -424.139 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.000 local terms energy: -167.422070 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.003 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: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -585.525988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.525988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.007635 (E_RNA) where: Base-Base interactions energy: -434.000 where: short stacking energy: -167.733 Base-Backbone interact. energy: 0.618 local terms energy: -152.625239 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -541.282426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.282426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.660897 (E_RNA) where: Base-Base interactions energy: -402.736 where: short stacking energy: -147.966 Base-Backbone interact. energy: 2.106 local terms energy: -141.030640 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -37.281 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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -569.530358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.530358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865621 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.001 local terms energy: -148.775286 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -49.203 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: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -489.941302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.941302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.635558 (E_RNA) where: Base-Base interactions energy: -370.065 where: short stacking energy: -131.740 Base-Backbone interact. energy: 8.667 local terms energy: -129.237562 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -495.540850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.540850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.205459 (E_RNA) where: Base-Base interactions energy: -369.738 where: short stacking energy: -136.798 Base-Backbone interact. energy: 2.696 local terms energy: -130.162851 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 1.665 (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: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -489.049257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.049257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.122420 (E_RNA) where: Base-Base interactions energy: -372.685 where: short stacking energy: -145.317 Base-Backbone interact. energy: -0.739 local terms energy: -120.698366 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -36.050 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: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -457.226342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.226342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.614950 (E_RNA) where: Base-Base interactions energy: -329.822 where: short stacking energy: -124.831 Base-Backbone interact. energy: 1.063 local terms energy: -131.855425 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -601.543486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.543486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.744566 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.001 local terms energy: -167.958133 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -607.275537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.275537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.782417 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -172.114 Base-Backbone interact. energy: 0.674 local terms energy: -172.378918 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -51.663 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: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -577.105976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.105976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.434237 (E_RNA) where: Base-Base interactions energy: -429.853 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.001 local terms energy: -147.580358 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.826 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -578.216269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.216269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.439852 (E_RNA) where: Base-Base interactions energy: -425.799 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.002 local terms energy: -154.941266 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -554.320868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.320868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.819029 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -159.266 Base-Backbone interact. energy: 0.293 local terms energy: -142.721615 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -43.156 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: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -564.531778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.531778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.650875 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.001 local terms energy: -139.580028 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -50.150 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: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -492.239892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.239892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.662432 (E_RNA) where: Base-Base interactions energy: -358.327 where: short stacking energy: -140.949 Base-Backbone interact. energy: 2.700 local terms energy: -141.037661 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -492.250705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.250705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.996877 (E_RNA) where: Base-Base interactions energy: -365.999 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.520 local terms energy: -126.478388 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -37.469 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: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -496.219161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.219161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.710716 (E_RNA) where: Base-Base interactions energy: -355.647 where: short stacking energy: -134.283 Base-Backbone interact. energy: 0.209 local terms energy: -143.272098 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 2.492 (S_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: 149 Temperature: 1.350000 Total energy: -477.026062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.026062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.534590 (E_RNA) where: Base-Base interactions energy: -358.623 where: short stacking energy: -135.236 Base-Backbone interact. energy: 3.466 local terms energy: -126.377860 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -595.220095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.220095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.469893 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.001 local terms energy: -159.185791 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.726 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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -587.893656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.893656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.938015 (E_RNA) where: Base-Base interactions energy: -430.334 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.001 local terms energy: -157.602895 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -49.909 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: 150 Temperature: 1.000000 Total energy: -589.345259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.345259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.693538 (E_RNA) where: Base-Base interactions energy: -428.427 where: short stacking energy: -169.211 Base-Backbone interact. energy: -0.042 local terms energy: -163.707828 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -581.929138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.929138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.986715 (E_RNA) where: Base-Base interactions energy: -425.146 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.156 local terms energy: -156.684669 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -569.928903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.928903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.173578 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.001 local terms energy: -143.333426 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -46.246 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: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -535.769586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.769586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.792170 (E_RNA) where: Base-Base interactions energy: -397.704 where: short stacking energy: -148.653 Base-Backbone interact. energy: 0.877 local terms energy: -139.964904 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -41.103 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: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -505.882155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.882155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.729627 (E_RNA) where: Base-Base interactions energy: -370.693 where: short stacking energy: -143.102 Base-Backbone interact. energy: -0.460 local terms energy: -136.576472 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -488.048946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.048946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.524534 (E_RNA) where: Base-Base interactions energy: -361.099 where: short stacking energy: -133.172 Base-Backbone interact. energy: 0.045 local terms energy: -130.470469 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -37.964 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: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -464.520864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.520864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.707500 (E_RNA) where: Base-Base interactions energy: -354.875 where: short stacking energy: -130.358 Base-Backbone interact. energy: 2.583 local terms energy: -115.415171 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -477.974757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.974757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.582034 (E_RNA) where: Base-Base interactions energy: -360.707 where: short stacking energy: -134.058 Base-Backbone interact. energy: -0.280 local terms energy: -118.594888 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -596.364716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.681285 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.000 local terms energy: -162.628189 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -592.541254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.541254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.637429 (E_RNA) where: Base-Base interactions energy: -433.034 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.018 local terms energy: -159.585025 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -48.609 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: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -598.371629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.371629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.789031 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.001 local terms energy: -168.753481 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -575.042883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.042883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.506641 (E_RNA) where: Base-Base interactions energy: -420.811 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.082 local terms energy: -154.614062 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.059 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: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -576.570816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.570816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640949 (E_RNA) where: Base-Base interactions energy: -436.621 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.001 local terms energy: -140.018895 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -49.161 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -537.855117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.855117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.164150 (E_RNA) where: Base-Base interactions energy: -400.209 where: short stacking energy: -149.070 Base-Backbone interact. energy: 0.639 local terms energy: -138.954184 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -526.593310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.593310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.755060 (E_RNA) where: Base-Base interactions energy: -389.630 where: short stacking energy: -145.080 Base-Backbone interact. energy: 0.541 local terms energy: -138.665960 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -40.285 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: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -483.712744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.712744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.648194 (E_RNA) where: Base-Base interactions energy: -358.765 where: short stacking energy: -128.918 Base-Backbone interact. energy: 1.438 local terms energy: -128.321332 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -474.802642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.802642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.934639 (E_RNA) where: Base-Base interactions energy: -359.561 where: short stacking energy: -132.184 Base-Backbone interact. energy: 8.937 local terms energy: -125.487977 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -492.142033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.142033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.359309 (E_RNA) where: Base-Base interactions energy: -365.394 where: short stacking energy: -132.695 Base-Backbone interact. energy: 0.117 local terms energy: -134.469491 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -608.340370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.340370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.709480 (E_RNA) where: Base-Base interactions energy: -440.689 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.575 local terms energy: -167.445748 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -52.206 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -599.698550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.698550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.802748 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.001 local terms energy: -170.216185 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -48.446 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: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -592.834530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.834530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.371939 (E_RNA) where: Base-Base interactions energy: -423.380 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.609 local terms energy: -169.383425 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -583.981492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.981492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.235861 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.002 local terms energy: -161.007640 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -570.565157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.565157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.611050 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.000 local terms energy: -146.182141 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -46.989 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: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -531.749931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.749931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.660765 (E_RNA) where: Base-Base interactions energy: -395.831 where: short stacking energy: -144.924 Base-Backbone interact. energy: 2.667 local terms energy: -139.858032 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -536.101050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.101050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.114861 (E_RNA) where: Base-Base interactions energy: -394.586 where: short stacking energy: -149.681 Base-Backbone interact. energy: -0.707 local terms energy: -141.821648 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -492.351486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.351486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.868166 (E_RNA) where: Base-Base interactions energy: -368.225 where: short stacking energy: -140.266 Base-Backbone interact. energy: 1.331 local terms energy: -126.974666 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -493.157672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.157672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.640007 (E_RNA) where: Base-Base interactions energy: -364.470 where: short stacking energy: -131.737 Base-Backbone interact. energy: 0.053 local terms energy: -133.223207 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -464.751744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.751744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.644148 (E_RNA) where: Base-Base interactions energy: -356.429 where: short stacking energy: -139.658 Base-Backbone interact. energy: -0.173 local terms energy: -113.135458 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -603.867886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.867886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.202443 (E_RNA) where: Base-Base interactions energy: -445.781 where: short stacking energy: -175.602 Base-Backbone interact. energy: -0.217 local terms energy: -158.237616 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -593.122016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.122016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.312633 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.239 local terms energy: -158.512919 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -48.353 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: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -583.376874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.376874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.796606 (E_RNA) where: Base-Base interactions energy: -421.944 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.159 local terms energy: -161.692952 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -586.228485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.228485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507358 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.003 local terms energy: -153.499634 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -574.589834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.589834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.194067 (E_RNA) where: Base-Base interactions energy: -423.799 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.341 local terms energy: -151.054067 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -549.875012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.875012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.385331 (E_RNA) where: Base-Base interactions energy: -402.304 where: short stacking energy: -150.417 Base-Backbone interact. energy: 0.455 local terms energy: -148.537076 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -39.876 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: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -540.036899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.036899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.364112 (E_RNA) where: Base-Base interactions energy: -403.896 where: short stacking energy: -154.482 Base-Backbone interact. energy: 1.213 local terms energy: -137.680565 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -41.208 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: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -498.049152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.049152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.898287 (E_RNA) where: Base-Base interactions energy: -376.876 where: short stacking energy: -141.287 Base-Backbone interact. energy: 1.231 local terms energy: -123.252929 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -486.715438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.715438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.437750 (E_RNA) where: Base-Base interactions energy: -353.083 where: short stacking energy: -133.974 Base-Backbone interact. energy: -0.429 local terms energy: -135.938841 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -473.838365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.838365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.174933 (E_RNA) where: Base-Base interactions energy: -356.824 where: short stacking energy: -138.898 Base-Backbone interact. energy: -0.166 local terms energy: -120.333540 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -605.677310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.677310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.030890 (E_RNA) where: Base-Base interactions energy: -439.994 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.055 local terms energy: -165.982324 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -598.742393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.742393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.015769 (E_RNA) where: Base-Base interactions energy: -438.102 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.306 local terms energy: -160.607461 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -51.766 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: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -579.011000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.011000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.284370 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.003 local terms energy: -151.547172 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -49.246 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -583.183260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.183260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.664850 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.003 local terms energy: -159.786497 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -572.097414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.097414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.454071 (E_RNA) where: Base-Base interactions energy: -425.954 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.000 local terms energy: -146.499641 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.588 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: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -530.978991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.978991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.722084 (E_RNA) where: Base-Base interactions energy: -382.882 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.579 local terms energy: -148.349266 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -505.681649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.681649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.062890 (E_RNA) where: Base-Base interactions energy: -378.489 where: short stacking energy: -130.210 Base-Backbone interact. energy: 1.846 local terms energy: -129.419591 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -37.614 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: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -517.849863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.849863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.749904 (E_RNA) where: Base-Base interactions energy: -392.973 where: short stacking energy: -152.683 Base-Backbone interact. energy: 2.453 local terms energy: -129.204335 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -471.270381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.270381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.642001 (E_RNA) where: Base-Base interactions energy: -374.879 where: short stacking energy: -137.940 Base-Backbone interact. energy: 1.540 local terms energy: -102.302171 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -7.369 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -477.638976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.638976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.502591 (E_RNA) where: Base-Base interactions energy: -343.549 where: short stacking energy: -128.235 Base-Backbone interact. energy: 1.420 local terms energy: -139.373852 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 3.864 (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: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -610.668571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.668571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.778420 (E_RNA) where: Base-Base interactions energy: -445.644 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.240 local terms energy: -164.894034 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -51.417 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: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -592.880897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.880897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.168320 (E_RNA) where: Base-Base interactions energy: -436.410 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.002 local terms energy: -156.756311 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -47.586 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: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -593.950376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.950376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.122087 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.122 local terms energy: -163.578836 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -583.980917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.980917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.455709 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.001 local terms energy: -158.322535 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -49.950 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: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -574.571813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.571813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.723590 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.001 local terms energy: -152.245857 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -47.077 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -544.989763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.989763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.534285 (E_RNA) where: Base-Base interactions energy: -393.716 where: short stacking energy: -150.585 Base-Backbone interact. energy: -0.922 local terms energy: -150.895693 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -513.405260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.405260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.101835 (E_RNA) where: Base-Base interactions energy: -382.249 where: short stacking energy: -138.270 Base-Backbone interact. energy: 5.513 local terms energy: -137.365601 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -38.394 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: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -516.628082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.628082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.285666 (E_RNA) where: Base-Base interactions energy: -386.682 where: short stacking energy: -138.027 Base-Backbone interact. energy: -0.056 local terms energy: -132.607946 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -484.608724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.608724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.536821 (E_RNA) where: Base-Base interactions energy: -368.535 where: short stacking energy: -136.241 Base-Backbone interact. energy: 2.732 local terms energy: -119.733088 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -38.733 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: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -477.337855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.337855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.689839 (E_RNA) where: Base-Base interactions energy: -354.272 where: short stacking energy: -129.063 Base-Backbone interact. energy: -0.574 local terms energy: -125.358706 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -604.219858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.219858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.383457 (E_RNA) where: Base-Base interactions energy: -439.389 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.002 local terms energy: -164.991994 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -597.693269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.693269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.931097 (E_RNA) where: Base-Base interactions energy: -430.028 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.000 local terms energy: -167.902636 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -51.308 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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -586.874443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.874443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.063432 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.001 local terms energy: -157.966031 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -49.012 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: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -576.571658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.571658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.629052 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.001 local terms energy: -146.451718 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -47.681 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: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -575.848750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.848750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.198409 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.001 local terms energy: -156.938994 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -50.571 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -532.554064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.554064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.156074 (E_RNA) where: Base-Base interactions energy: -390.307 where: short stacking energy: -152.677 Base-Backbone interact. energy: -0.446 local terms energy: -142.403264 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -516.470672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.470672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.015168 (E_RNA) where: Base-Base interactions energy: -382.968 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.399 local terms energy: -133.647988 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -508.069253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.069253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.167910 (E_RNA) where: Base-Base interactions energy: -380.019 where: short stacking energy: -143.005 Base-Backbone interact. energy: -0.104 local terms energy: -130.044921 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -468.611922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.611922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.321591 (E_RNA) where: Base-Base interactions energy: -347.788 where: short stacking energy: -136.483 Base-Backbone interact. energy: 0.693 local terms energy: -126.226353 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -491.043131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.043131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.016505 (E_RNA) where: Base-Base interactions energy: -372.860 where: short stacking energy: -139.446 Base-Backbone interact. energy: -1.072 local terms energy: -119.355216 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -602.533911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.533911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.751952 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.291 local terms energy: -167.632543 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -49.162 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: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -604.172514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.172514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.433728 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.000 local terms energy: -168.792307 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -594.759416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.759416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006152 (E_RNA) where: Base-Base interactions energy: -429.631 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.002 local terms energy: -165.372931 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.843 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: 157 Temperature: 1.050000 Total energy: -586.398256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.398256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.633552 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.001 local terms energy: -158.560641 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -571.646987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.646987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.771901 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.264 local terms energy: -147.972216 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -48.457 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: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -522.315602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.315602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.621370 (E_RNA) where: Base-Base interactions energy: -396.102 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.909 local terms energy: -125.610867 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -36.845 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -510.883525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.883525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.332777 (E_RNA) where: Base-Base interactions energy: -378.105 where: short stacking energy: -143.807 Base-Backbone interact. energy: 3.845 local terms energy: -138.073020 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -498.827263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.827263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.481386 (E_RNA) where: Base-Base interactions energy: -378.797 where: short stacking energy: -146.817 Base-Backbone interact. energy: 1.650 local terms energy: -124.334306 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -38.657 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: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -474.458926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.458926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.484814 (E_RNA) where: Base-Base interactions energy: -356.297 where: short stacking energy: -134.599 Base-Backbone interact. energy: -0.902 local terms energy: -119.285673 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -37.710 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: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -492.396134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.396134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.111448 (E_RNA) where: Base-Base interactions energy: -362.666 where: short stacking energy: -135.070 Base-Backbone interact. energy: -1.184 local terms energy: -131.172051 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -606.141305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.141305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.272470 (E_RNA) where: Base-Base interactions energy: -437.978 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.575 local terms energy: -167.718747 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -49.214 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -594.921914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.921914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.112273 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.000 local terms energy: -159.869200 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -592.445048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.445048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.960853 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.002 local terms energy: -157.382209 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -587.021674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.021674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.400234 (E_RNA) where: Base-Base interactions energy: -421.022 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.001 local terms energy: -166.377128 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -538.199395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.199395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.801447 (E_RNA) where: Base-Base interactions energy: -396.316 where: short stacking energy: -145.102 Base-Backbone interact. energy: -0.160 local terms energy: -142.324993 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -571.167746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.167746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.532923 (E_RNA) where: Base-Base interactions energy: -425.554 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.001 local terms energy: -146.477208 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -511.705992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.705992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.079057 (E_RNA) where: Base-Base interactions energy: -377.584 where: short stacking energy: -145.649 Base-Backbone interact. energy: 0.088 local terms energy: -135.583664 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -493.952223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.952223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.214471 (E_RNA) where: Base-Base interactions energy: -374.394 where: short stacking energy: -140.542 Base-Backbone interact. energy: 2.770 local terms energy: -124.589944 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 2.262 (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: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -476.624486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.624486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.873121 (E_RNA) where: Base-Base interactions energy: -354.952 where: short stacking energy: -131.121 Base-Backbone interact. energy: 0.995 local terms energy: -124.915958 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -462.189553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.189553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.661301 (E_RNA) where: Base-Base interactions energy: -333.989 where: short stacking energy: -120.083 Base-Backbone interact. energy: -1.307 local terms energy: -129.365119 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -604.842735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.842735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.105885 (E_RNA) where: Base-Base interactions energy: -439.046 where: short stacking energy: -174.643 Base-Backbone interact. energy: -0.004 local terms energy: -166.055517 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -594.085705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.085705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.221735 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.002 local terms energy: -161.038515 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -587.004861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.004861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.483552 (E_RNA) where: Base-Base interactions energy: -441.003 where: short stacking energy: -175.321 Base-Backbone interact. energy: -0.280 local terms energy: -146.201053 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -45.428 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: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -571.952441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.952441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031996 (E_RNA) where: Base-Base interactions energy: -415.238 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.280 local terms energy: -156.514345 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -537.182488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.182488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.566549 (E_RNA) where: Base-Base interactions energy: -405.693 where: short stacking energy: -151.116 Base-Backbone interact. energy: 2.545 local terms energy: -134.418808 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -582.682299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.924082 (E_RNA) where: Base-Base interactions energy: -426.213 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.001 local terms energy: -156.709649 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -50.195 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: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -518.392849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.392849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.474801 (E_RNA) where: Base-Base interactions energy: -375.823 where: short stacking energy: -139.144 Base-Backbone interact. energy: 0.292 local terms energy: -143.944308 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -495.760860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.760860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.755995 (E_RNA) where: Base-Base interactions energy: -369.120 where: short stacking energy: -135.878 Base-Backbone interact. energy: 1.862 local terms energy: -130.498803 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 1.995 (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: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -485.763661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.763661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.529469 (E_RNA) where: Base-Base interactions energy: -368.204 where: short stacking energy: -130.244 Base-Backbone interact. energy: 1.555 local terms energy: -120.678090 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -475.587243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.587243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.124353 (E_RNA) where: Base-Base interactions energy: -358.471 where: short stacking energy: -128.080 Base-Backbone interact. energy: 5.614 local terms energy: -123.267173 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -38.342 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: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -602.684608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.684608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.193689 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.001 local terms energy: -165.508559 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -48.894 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: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -600.782844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.782844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.931415 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.153 local terms energy: -165.056984 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -51.040 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: 160 Temperature: 1.000000 Total energy: -601.679486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.679486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020766 (E_RNA) where: Base-Base interactions energy: -437.676 where: short stacking energy: -174.421 Base-Backbone interact. energy: -0.122 local terms energy: -164.223252 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -584.645052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.645052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.753918 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.001 local terms energy: -161.138438 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.837 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: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -580.522070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.522070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.148261 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.042 local terms energy: -154.697843 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -545.971725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.971725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.665942 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -155.329 Base-Backbone interact. energy: 0.208 local terms energy: -146.219329 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -520.573825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.573825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.803935 (E_RNA) where: Base-Base interactions energy: -377.890 where: short stacking energy: -144.416 Base-Backbone interact. energy: -0.974 local terms energy: -143.939354 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 2.230 (S_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: 160 Temperature: 1.250000 Total energy: -500.976784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.976784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.084845 (E_RNA) where: Base-Base interactions energy: -375.463 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.308 local terms energy: -126.314070 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -479.289918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.289918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.287782 (E_RNA) where: Base-Base interactions energy: -363.165 where: short stacking energy: -129.900 Base-Backbone interact. energy: 5.829 local terms energy: -123.951807 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -488.618000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.618000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.344055 (E_RNA) where: Base-Base interactions energy: -353.969 where: short stacking energy: -128.580 Base-Backbone interact. energy: 1.491 local terms energy: -137.865917 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -41.265 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: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -601.035595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.035595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.437383 (E_RNA) where: Base-Base interactions energy: -441.666 where: short stacking energy: -176.629 Base-Backbone interact. energy: -0.753 local terms energy: -159.018380 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -599.988375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.988375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.272764 (E_RNA) where: Base-Base interactions energy: -431.107 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.007 local terms energy: -169.159643 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -594.527691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.527691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191817 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.001 local terms energy: -171.088994 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -51.177 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: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -579.955949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.955949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.166866 (E_RNA) where: Base-Base interactions energy: -418.889 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.577 local terms energy: -160.810062 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -572.255240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.255240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.638504 (E_RNA) where: Base-Base interactions energy: -432.608 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.011 local terms energy: -140.019298 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -50.374 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: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -527.199604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.199604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.055601 (E_RNA) where: Base-Base interactions energy: -394.458 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.619 local terms energy: -132.978458 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -37.810 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: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -509.181895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.181895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.781079 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -146.848 Base-Backbone interact. energy: 0.374 local terms energy: -121.392371 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -36.884 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: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -485.739361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.739361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.121813 (E_RNA) where: Base-Base interactions energy: -356.645 where: short stacking energy: -133.770 Base-Backbone interact. energy: -0.400 local terms energy: -130.076726 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -499.527059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.527059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.283364 (E_RNA) where: Base-Base interactions energy: -374.136 where: short stacking energy: -136.601 Base-Backbone interact. energy: -0.028 local terms energy: -127.119442 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -504.022345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.022345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.114899 (E_RNA) where: Base-Base interactions energy: -365.762 where: short stacking energy: -139.825 Base-Backbone interact. energy: -0.547 local terms energy: -138.806639 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -603.149272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.149272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.511535 (E_RNA) where: Base-Base interactions energy: -436.080 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.006 local terms energy: -167.425001 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -50.058 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: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -598.503165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.503165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.808865 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.002 local terms energy: -164.494524 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -589.109574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.109574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.419912 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.041 local terms energy: -157.252399 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -592.558430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.558430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.899571 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.001 local terms energy: -159.489679 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -581.408920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.408920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.749942 (E_RNA) where: Base-Base interactions energy: -430.419 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.004 local terms energy: -151.326773 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -544.031756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.031756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.948050 (E_RNA) where: Base-Base interactions energy: -392.966 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.116 local terms energy: -151.865986 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -514.190968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.190968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.075660 (E_RNA) where: Base-Base interactions energy: -385.784 where: short stacking energy: -141.715 Base-Backbone interact. energy: 3.283 local terms energy: -135.574619 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -484.931232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.931232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.240252 (E_RNA) where: Base-Base interactions energy: -353.365 where: short stacking energy: -134.328 Base-Backbone interact. energy: -0.083 local terms energy: -132.791934 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -520.869054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.869054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.199576 (E_RNA) where: Base-Base interactions energy: -394.985 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.086 local terms energy: -126.128628 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -40.884 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: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -496.465039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.465039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.832481 (E_RNA) where: Base-Base interactions energy: -376.584 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.132 local terms energy: -121.696680 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -604.920614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.920614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.306588 (E_RNA) where: Base-Base interactions energy: -436.833 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.346 local terms energy: -168.127254 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -586.210295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.210295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.641655 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.041 local terms energy: -155.196346 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -591.620396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.620396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.909397 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.007 local terms energy: -163.116326 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.983 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: 163 Temperature: 1.050000 Total energy: -575.824287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.824287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.976523 (E_RNA) where: Base-Base interactions energy: -430.372 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.006 local terms energy: -145.599029 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -582.113733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.517178 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.250 local terms energy: -159.172271 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.744 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: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -519.897942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.897942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.408811 (E_RNA) where: Base-Base interactions energy: -374.280 where: short stacking energy: -137.214 Base-Backbone interact. energy: 0.013 local terms energy: -146.141671 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -40.292 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: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -534.863869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.863869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.400667 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -150.273 Base-Backbone interact. energy: 0.004 local terms energy: -136.372389 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -38.817 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: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -515.903061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.903061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.306250 (E_RNA) where: Base-Base interactions energy: -387.402 where: short stacking energy: -147.436 Base-Backbone interact. energy: 0.443 local terms energy: -130.042728 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -477.428374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.428374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.047741 (E_RNA) where: Base-Base interactions energy: -358.959 where: short stacking energy: -131.903 Base-Backbone interact. energy: -0.237 local terms energy: -119.851925 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -478.159226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.159226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.323995 (E_RNA) where: Base-Base interactions energy: -369.345 where: short stacking energy: -134.759 Base-Backbone interact. energy: 1.058 local terms energy: -114.036223 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -596.663577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.663577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.023620 (E_RNA) where: Base-Base interactions energy: -437.104 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.126 local terms energy: -159.794251 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -48.774 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: 164 Temperature: 0.950000 Total energy: -594.054978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.054978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.248404 (E_RNA) where: Base-Base interactions energy: -438.836 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.003 local terms energy: -155.516939 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -589.397345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.397345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.800470 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.000 local terms energy: -163.698615 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -567.204749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.204749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767941 (E_RNA) where: Base-Base interactions energy: -414.231 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.002 local terms energy: -153.535192 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -575.486025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.486025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116221 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.003 local terms energy: -152.302279 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -520.198213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.198213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.406021 (E_RNA) where: Base-Base interactions energy: -377.337 where: short stacking energy: -141.079 Base-Backbone interact. energy: 0.069 local terms energy: -144.137483 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -531.674182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.674182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.215456 (E_RNA) where: Base-Base interactions energy: -398.770 where: short stacking energy: -151.613 Base-Backbone interact. energy: 0.153 local terms energy: -133.597597 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -43.023 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -518.567599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.567599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.065216 (E_RNA) where: Base-Base interactions energy: -383.362 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.075 local terms energy: -135.627433 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -40.701 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: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -481.803134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.803134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.186023 (E_RNA) where: Base-Base interactions energy: -352.144 where: short stacking energy: -141.528 Base-Backbone interact. energy: 2.581 local terms energy: -135.622187 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -471.545510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.545510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.680996 (E_RNA) where: Base-Base interactions energy: -351.080 where: short stacking energy: -135.412 Base-Backbone interact. energy: 3.765 local terms energy: -132.365920 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 8.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -596.908531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.908531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.997449 (E_RNA) where: Base-Base interactions energy: -434.416 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.014 local terms energy: -162.566956 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -51.470 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: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -598.699955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.699955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.811187 (E_RNA) where: Base-Base interactions energy: -440.563 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.001 local terms energy: -158.247832 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -591.627545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.627545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.757725 (E_RNA) where: Base-Base interactions energy: -433.967 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.001 local terms energy: -157.790190 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -48.652 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: 165 Temperature: 1.050000 Total energy: -574.630561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.630561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104219 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.280 local terms energy: -158.485411 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -570.788143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.934769 (E_RNA) where: Base-Base interactions energy: -417.738 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.004 local terms energy: -153.193381 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -49.000 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: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -536.657459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.657459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.533064 (E_RNA) where: Base-Base interactions energy: -388.274 where: short stacking energy: -145.453 Base-Backbone interact. energy: 2.759 local terms energy: -152.018831 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -488.666676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.666676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.586345 (E_RNA) where: Base-Base interactions energy: -366.360 where: short stacking energy: -143.021 Base-Backbone interact. energy: 0.784 local terms energy: -125.010142 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -540.356283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.356283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.738665 (E_RNA) where: Base-Base interactions energy: -397.601 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.018 local terms energy: -144.264798 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -484.951221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.951221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.824919 (E_RNA) where: Base-Base interactions energy: -356.021 where: short stacking energy: -129.083 Base-Backbone interact. energy: 0.388 local terms energy: -133.192050 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -469.401856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.401856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.512260 (E_RNA) where: Base-Base interactions energy: -352.381 where: short stacking energy: -128.926 Base-Backbone interact. energy: 3.147 local terms energy: -121.277989 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -35.239 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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -613.534824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.534824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.662188 (E_RNA) where: Base-Base interactions energy: -443.541 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.001 local terms energy: -170.120102 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -602.942809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.942809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.319339 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.002 local terms energy: -168.164501 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -50.567 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: 166 Temperature: 1.000000 Total energy: -584.655348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.655348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.126204 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.002 local terms energy: -146.916323 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -48.884 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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -588.557653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.967158 (E_RNA) where: Base-Base interactions energy: -431.854 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.001 local terms energy: -157.112003 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -571.814928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.814928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.322669 (E_RNA) where: Base-Base interactions energy: -424.758 where: short stacking energy: -163.241 Base-Backbone interact. energy: 2.179 local terms energy: -149.744144 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -50.230 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: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -546.013306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.013306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.339148 (E_RNA) where: Base-Base interactions energy: -408.689 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.116 local terms energy: -137.533465 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -40.631 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: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -559.405579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.405579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.519088 (E_RNA) where: Base-Base interactions energy: -420.254 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.004 local terms energy: -139.621323 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -491.090679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.090679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.744431 (E_RNA) where: Base-Base interactions energy: -358.835 where: short stacking energy: -131.866 Base-Backbone interact. energy: 1.181 local terms energy: -136.090419 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -34.897 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: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -488.965640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.965640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.116207 (E_RNA) where: Base-Base interactions energy: -367.124 where: short stacking energy: -137.855 Base-Backbone interact. energy: 4.414 local terms energy: -127.405735 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -476.265341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.265341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.321118 (E_RNA) where: Base-Base interactions energy: -357.837 where: short stacking energy: -139.426 Base-Backbone interact. energy: 0.011 local terms energy: -120.581680 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -600.882641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.882641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.146618 (E_RNA) where: Base-Base interactions energy: -436.312 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.240 local terms energy: -164.594491 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.722 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: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -594.359840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.359840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.612062 (E_RNA) where: Base-Base interactions energy: -437.175 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.008 local terms energy: -157.429531 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.091 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: 167 Temperature: 1.000000 Total energy: -593.407135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.690211 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.002 local terms energy: -160.076462 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.370 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: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -592.853157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.853157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.907826 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.001 local terms energy: -167.182192 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -580.575814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.575814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.749662 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.001 local terms energy: -157.188110 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -561.623964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.623964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.737677 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.002 local terms energy: -143.216679 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -534.290555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.290555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.803782 (E_RNA) where: Base-Base interactions energy: -397.702 where: short stacking energy: -150.001 Base-Backbone interact. energy: 0.664 local terms energy: -137.765693 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -37.338 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: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -506.129163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.129163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.745857 (E_RNA) where: Base-Base interactions energy: -381.125 where: short stacking energy: -141.085 Base-Backbone interact. energy: 3.580 local terms energy: -130.200975 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -456.923478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.923478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.501929 (E_RNA) where: Base-Base interactions energy: -345.674 where: short stacking energy: -126.020 Base-Backbone interact. energy: 0.649 local terms energy: -114.477572 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 2.578 (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: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -475.444655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.444655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.226753 (E_RNA) where: Base-Base interactions energy: -352.523 where: short stacking energy: -126.294 Base-Backbone interact. energy: -0.402 local terms energy: -124.302429 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -606.318896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.318896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.673653 (E_RNA) where: Base-Base interactions energy: -435.589 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.045 local terms energy: -171.040154 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -587.610809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.610809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.102560 (E_RNA) where: Base-Base interactions energy: -427.237 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.001 local terms energy: -160.864239 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -50.205 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: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -588.989092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.989092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.471729 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.335 local terms energy: -159.671807 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.121 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: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -577.146064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.146064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.367110 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.000 local terms energy: -157.425994 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -574.125879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.125879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.246181 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.002 local terms energy: -152.935549 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -50.032 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: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -571.501767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.501767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.971604 (E_RNA) where: Base-Base interactions energy: -416.680 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.004 local terms energy: -156.336211 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -511.357577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.357577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.621689 (E_RNA) where: Base-Base interactions energy: -373.949 where: short stacking energy: -142.957 Base-Backbone interact. energy: -0.102 local terms energy: -138.570243 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -529.718955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.718955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.589271 (E_RNA) where: Base-Base interactions energy: -402.414 where: short stacking energy: -148.528 Base-Backbone interact. energy: -0.231 local terms energy: -127.944178 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -488.910494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.910494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.280948 (E_RNA) where: Base-Base interactions energy: -380.140 where: short stacking energy: -139.950 Base-Backbone interact. energy: 0.088 local terms energy: -110.229664 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 1.370 (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: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -450.745539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.745539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.054581 (E_RNA) where: Base-Base interactions energy: -333.831 where: short stacking energy: -129.687 Base-Backbone interact. energy: 1.478 local terms energy: -120.702382 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -598.846536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.846536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.111375 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.000 local terms energy: -163.251301 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -592.768299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.768299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.076147 (E_RNA) where: Base-Base interactions energy: -434.900 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.003 local terms energy: -158.172862 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -49.147 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: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -589.755704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.755704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.104518 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.001 local terms energy: -160.721153 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -46.891 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: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -581.699928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.699928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.935246 (E_RNA) where: Base-Base interactions energy: -437.004 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.000 local terms energy: -144.931330 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -557.047657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.047657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.459040 (E_RNA) where: Base-Base interactions energy: -409.347 where: short stacking energy: -153.373 Base-Backbone interact. energy: -0.588 local terms energy: -147.730569 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.411 (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: 169 Temperature: 1.150000 Total energy: -576.429629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.429629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.109459 (E_RNA) where: Base-Base interactions energy: -432.434 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.001 local terms energy: -144.674284 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -513.362950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.362950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.929355 (E_RNA) where: Base-Base interactions energy: -376.104 where: short stacking energy: -129.950 Base-Backbone interact. energy: 1.207 local terms energy: -139.032039 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -519.291977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.291977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.058142 (E_RNA) where: Base-Base interactions energy: -382.081 where: short stacking energy: -140.255 Base-Backbone interact. energy: -0.146 local terms energy: -137.830843 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -36.978 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -498.134336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.134336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.509157 (E_RNA) where: Base-Base interactions energy: -377.028 where: short stacking energy: -142.870 Base-Backbone interact. energy: -1.289 local terms energy: -120.192442 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -39.429 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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -470.409712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.409712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.323826 (E_RNA) where: Base-Base interactions energy: -343.445 where: short stacking energy: -128.246 Base-Backbone interact. energy: -0.454 local terms energy: -128.425332 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -605.796297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.796297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.971259 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.004 local terms energy: -170.772781 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -593.506761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.506761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.904777 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.048 local terms energy: -161.419003 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -48.584 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: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -576.648394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.648394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959137 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.002 local terms energy: -153.640732 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -583.743009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.743009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.022796 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.001 local terms energy: -150.572049 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.280 (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: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -581.232590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.232590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.507847 (E_RNA) where: Base-Base interactions energy: -431.175 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.001 local terms energy: -150.332225 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -49.129 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: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -568.575264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.575264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.889140 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.012 local terms energy: -148.324617 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -513.202599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.202599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.964047 (E_RNA) where: Base-Base interactions energy: -386.545 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.289 local terms energy: -128.130465 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -520.029388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.029388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.640468 (E_RNA) where: Base-Base interactions energy: -393.335 where: short stacking energy: -151.763 Base-Backbone interact. energy: 0.801 local terms energy: -128.106837 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -39.944 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: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -456.254211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.254211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.184243 (E_RNA) where: Base-Base interactions energy: -327.369 where: short stacking energy: -126.743 Base-Backbone interact. energy: 0.397 local terms energy: -133.212600 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -491.157169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.157169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.426835 (E_RNA) where: Base-Base interactions energy: -375.004 where: short stacking energy: -140.834 Base-Backbone interact. energy: 1.140 local terms energy: -122.562129 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -596.898361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.898361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.989154 (E_RNA) where: Base-Base interactions energy: -439.259 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.164 local terms energy: -157.571436 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -603.022732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.022732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.163835 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.042 local terms energy: -159.748473 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.110 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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -584.785081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.785081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.228883 (E_RNA) where: Base-Base interactions energy: -428.675 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.005 local terms energy: -156.549776 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.780 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -591.835906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.835906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.356129 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.576 local terms energy: -161.750619 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -579.533385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.533385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.710968 (E_RNA) where: Base-Base interactions energy: -427.498 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.006 local terms energy: -152.206959 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.081 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: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -568.205583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.631309 (E_RNA) where: Base-Base interactions energy: -416.934 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.158 local terms energy: -151.538795 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -512.204815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.204815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.849633 (E_RNA) where: Base-Base interactions energy: -379.394 where: short stacking energy: -142.946 Base-Backbone interact. energy: -0.061 local terms energy: -133.395059 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -39.195 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: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -462.019783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.019783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.375368 (E_RNA) where: Base-Base interactions energy: -331.932 where: short stacking energy: -130.660 Base-Backbone interact. energy: 1.067 local terms energy: -135.510300 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 4.356 (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: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -520.544467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.544467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.733161 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -142.049 Base-Backbone interact. energy: 0.744 local terms energy: -128.472303 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -38.137 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: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -501.318549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.318549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.505252 (E_RNA) where: Base-Base interactions energy: -377.159 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.304 local terms energy: -125.041345 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -603.145666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.145666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.284640 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.000 local terms energy: -171.216181 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -51.421 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: 172 Temperature: 0.950000 Total energy: -599.247405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539052 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.003 local terms energy: -167.538644 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -583.503104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.503104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.762461 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.001 local terms energy: -160.105663 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -48.512 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: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -579.431025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.431025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.601739 (E_RNA) where: Base-Base interactions energy: -428.774 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.573 local terms energy: -150.254967 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.431 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: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -583.145028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.145028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.471198 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.008 local terms energy: -156.382001 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -48.652 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: 172 Temperature: 1.150000 Total energy: -571.565584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.565584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.718191 (E_RNA) where: Base-Base interactions energy: -424.324 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.006 local terms energy: -147.409298 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -522.380964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.380964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.026855 (E_RNA) where: Base-Base interactions energy: -392.233 where: short stacking energy: -144.849 Base-Backbone interact. energy: 2.404 local terms energy: -133.198790 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -42.034 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: 172 Temperature: 1.250000 Total energy: -481.583955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.583955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.533844 (E_RNA) where: Base-Base interactions energy: -363.332 where: short stacking energy: -132.467 Base-Backbone interact. energy: -0.173 local terms energy: -121.028859 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -518.911337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.911337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.077988 (E_RNA) where: Base-Base interactions energy: -383.217 where: short stacking energy: -146.590 Base-Backbone interact. energy: 0.087 local terms energy: -135.948737 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -505.876572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.876572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.780720 (E_RNA) where: Base-Base interactions energy: -377.132 where: short stacking energy: -136.554 Base-Backbone interact. energy: 0.240 local terms energy: -129.888306 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -607.661843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.661843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.749717 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.000 local terms energy: -168.023509 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -45.779 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: 173 Temperature: 0.950000 Total energy: -592.271164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.271164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.609316 (E_RNA) where: Base-Base interactions energy: -429.361 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.002 local terms energy: -163.246436 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -589.859446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.859446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159534 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.167 local terms energy: -161.613602 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -577.707274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.707274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.950909 (E_RNA) where: Base-Base interactions energy: -425.746 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.002 local terms energy: -152.203054 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -579.904697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.904697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.189833 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.001 local terms energy: -155.129615 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -51.317 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: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -564.725882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.725882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.545309 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.001 local terms energy: -149.245227 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -510.917771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.917771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.466792 (E_RNA) where: Base-Base interactions energy: -385.551 where: short stacking energy: -141.208 Base-Backbone interact. energy: 0.330 local terms energy: -131.871022 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.625 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -516.695519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.695519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.973250 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -147.924 Base-Backbone interact. energy: 0.109 local terms energy: -114.095706 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -42.607 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: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -469.360862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.360862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.119933 (E_RNA) where: Base-Base interactions energy: -336.112 where: short stacking energy: -124.217 Base-Backbone interact. energy: 1.284 local terms energy: -135.291844 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -38.554 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: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -498.227772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.227772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.882763 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -136.572 Base-Backbone interact. energy: 1.519 local terms energy: -133.755565 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -607.596342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.596342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.912637 (E_RNA) where: Base-Base interactions energy: -438.240 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.000 local terms energy: -169.672379 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -50.321 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: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -597.973953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.973953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.320034 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.000 local terms energy: -163.492721 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -588.513267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.513267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.644100 (E_RNA) where: Base-Base interactions energy: -434.185 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.240 local terms energy: -154.219657 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.060 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: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -581.520535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.520535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.800981 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.003 local terms energy: -158.757818 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.566 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: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -576.333465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.333465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.634167 (E_RNA) where: Base-Base interactions energy: -425.253 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.002 local terms energy: -151.378576 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.959 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: 174 Temperature: 1.150000 Total energy: -568.722254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.722254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.416856 (E_RNA) where: Base-Base interactions energy: -418.864 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.020 local terms energy: -150.532711 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -48.285 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: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -517.273934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.273934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.733367 (E_RNA) where: Base-Base interactions energy: -385.822 where: short stacking energy: -145.692 Base-Backbone interact. energy: 0.364 local terms energy: -132.275378 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -512.035902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.035902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.405150 (E_RNA) where: Base-Base interactions energy: -384.107 where: short stacking energy: -145.174 Base-Backbone interact. energy: -0.095 local terms energy: -130.125173 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -486.309475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.309475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.887641 (E_RNA) where: Base-Base interactions energy: -357.059 where: short stacking energy: -124.274 Base-Backbone interact. energy: -0.613 local terms energy: -130.214987 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -510.529628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.529628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.343491 (E_RNA) where: Base-Base interactions energy: -380.986 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.211 local terms energy: -130.146263 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -41.695 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -597.447077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.447077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.655833 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.000 local terms energy: -163.755640 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -597.208437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.208437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.619283 (E_RNA) where: Base-Base interactions energy: -426.611 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.157 local terms energy: -170.851768 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -593.034489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.034489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.144623 (E_RNA) where: Base-Base interactions energy: -436.330 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.000 local terms energy: -156.814838 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -579.846586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.846586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.464642 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.006 local terms energy: -159.004396 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -585.369514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.369514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.824428 (E_RNA) where: Base-Base interactions energy: -425.136 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.000 local terms energy: -160.688459 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -573.288085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.288085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.559107 (E_RNA) where: Base-Base interactions energy: -424.645 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.003 local terms energy: -148.911328 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -49.247 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: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -523.172040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.172040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.650311 (E_RNA) where: Base-Base interactions energy: -387.654 where: short stacking energy: -144.748 Base-Backbone interact. energy: 0.172 local terms energy: -136.168734 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -38.713 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: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -505.811804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.811804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.079117 (E_RNA) where: Base-Base interactions energy: -384.017 where: short stacking energy: -151.623 Base-Backbone interact. energy: 7.282 local terms energy: -131.344683 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -475.586965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.586965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.585668 (E_RNA) where: Base-Base interactions energy: -349.632 where: short stacking energy: -131.777 Base-Backbone interact. energy: 1.042 local terms energy: -133.995620 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 6.999 (S_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: 175 Temperature: 1.350000 Total energy: -496.556654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.556654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.190229 (E_RNA) where: Base-Base interactions energy: -383.349 where: short stacking energy: -143.897 Base-Backbone interact. energy: 0.443 local terms energy: -114.284146 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -7.900 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -41.273 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: 176 Temperature: 0.900000 Total energy: -601.783148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.783148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.976036 (E_RNA) where: Base-Base interactions energy: -434.241 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.623 local terms energy: -167.111859 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -51.043 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: 176 Temperature: 0.950000 Total energy: -584.461910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.461910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.748581 (E_RNA) where: Base-Base interactions energy: -423.904 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.001 local terms energy: -160.843876 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -50.104 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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -583.090839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.090839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.304030 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.402 local terms energy: -146.539457 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -580.732582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.732582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005180 (E_RNA) where: Base-Base interactions energy: -433.700 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.001 local terms energy: -147.304289 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -577.722062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.722062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.943709 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.123 local terms energy: -152.052327 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.261 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -567.021097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.021097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.220528 (E_RNA) where: Base-Base interactions energy: -412.520 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.254 local terms energy: -154.446800 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -46.604 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: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -521.974289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.974289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.072872 (E_RNA) where: Base-Base interactions energy: -394.854 where: short stacking energy: -138.926 Base-Backbone interact. energy: 2.671 local terms energy: -132.889755 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -39.642 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: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -522.445120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.445120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.810295 (E_RNA) where: Base-Base interactions energy: -383.898 where: short stacking energy: -139.277 Base-Backbone interact. energy: 0.065 local terms energy: -138.976862 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -40.743 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: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -510.733489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.733489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.480939 (E_RNA) where: Base-Base interactions energy: -371.292 where: short stacking energy: -139.484 Base-Backbone interact. energy: -0.013 local terms energy: -140.176131 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -465.966288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.966288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.011301 (E_RNA) where: Base-Base interactions energy: -342.411 where: short stacking energy: -124.822 Base-Backbone interact. energy: -0.871 local terms energy: -129.599157 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.869 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -602.367688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.367688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.516020 (E_RNA) where: Base-Base interactions energy: -439.516 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.005 local terms energy: -162.994129 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -48.532 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: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -599.463280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.463280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.717744 (E_RNA) where: Base-Base interactions energy: -437.073 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.001 local terms energy: -162.963291 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -582.836909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.836909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.036081 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.001 local terms energy: -161.983012 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.747 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: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -576.984140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.984140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.201592 (E_RNA) where: Base-Base interactions energy: -431.213 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.002 local terms energy: -145.986923 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -46.900 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: 177 Temperature: 1.100000 Total energy: -576.744904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.744904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.983749 (E_RNA) where: Base-Base interactions energy: -424.842 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.003 local terms energy: -152.139317 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -572.007590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.007590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.275574 (E_RNA) where: Base-Base interactions energy: -429.105 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.016 local terms energy: -143.155334 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -49.792 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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -514.409802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.409802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.238092 (E_RNA) where: Base-Base interactions energy: -377.386 where: short stacking energy: -138.948 Base-Backbone interact. energy: 0.278 local terms energy: -141.129837 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -500.222270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.222270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.922147 (E_RNA) where: Base-Base interactions energy: -372.019 where: short stacking energy: -134.598 Base-Backbone interact. energy: -0.002 local terms energy: -128.980218 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -518.092382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.092382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.360763 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -150.731 Base-Backbone interact. energy: 4.369 local terms energy: -130.935954 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -39.980 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: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -445.199180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.199180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.991866 (E_RNA) where: Base-Base interactions energy: -329.109 where: short stacking energy: -123.534 Base-Backbone interact. energy: -0.453 local terms energy: -133.522901 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 12.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -595.948506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.948506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.097260 (E_RNA) where: Base-Base interactions energy: -433.582 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.000 local terms energy: -162.515229 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.661 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: 178 Temperature: 0.950000 Total energy: -593.151129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.151129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777799 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.000 local terms energy: -159.372461 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -587.013710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092515 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.002 local terms energy: -157.306380 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -586.899948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.899948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.272179 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.005 local terms energy: -166.829575 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -47.919 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: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -581.051302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.051302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.344260 (E_RNA) where: Base-Base interactions energy: -424.552 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.001 local terms energy: -156.791702 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -49.851 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: 178 Temperature: 1.150000 Total energy: -563.995686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.995686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.101492 (E_RNA) where: Base-Base interactions energy: -416.221 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.006 local terms energy: -147.874445 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -48.500 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -533.071022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.071022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.638061 (E_RNA) where: Base-Base interactions energy: -396.483 where: short stacking energy: -137.211 Base-Backbone interact. energy: 0.132 local terms energy: -137.287762 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -39.233 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -515.833069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.833069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.540784 (E_RNA) where: Base-Base interactions energy: -382.854 where: short stacking energy: -142.502 Base-Backbone interact. energy: -0.762 local terms energy: -132.924701 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -40.356 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: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -518.313623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.313623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.674321 (E_RNA) where: Base-Base interactions energy: -387.831 where: short stacking energy: -139.497 Base-Backbone interact. energy: 0.558 local terms energy: -131.400640 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -38.105 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: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -463.249694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.249694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.592366 (E_RNA) where: Base-Base interactions energy: -353.835 where: short stacking energy: -137.344 Base-Backbone interact. energy: -0.377 local terms energy: -114.379693 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -603.732299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.732299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.919063 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.000 local terms energy: -167.712105 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -593.294077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.294077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.726731 (E_RNA) where: Base-Base interactions energy: -434.279 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.001 local terms energy: -159.446519 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -588.043989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.043989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.312023 (E_RNA) where: Base-Base interactions energy: -427.431 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.001 local terms energy: -160.880405 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -590.011780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.011780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.292485 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.001 local terms energy: -162.847799 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -586.217618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.217618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.425181 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.007 local terms energy: -165.693663 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -50.199 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -521.542045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.542045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.490307 (E_RNA) where: Base-Base interactions energy: -383.219 where: short stacking energy: -141.362 Base-Backbone interact. energy: -0.877 local terms energy: -141.394104 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -563.351475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.351475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.606938 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.004 local terms energy: -150.852290 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -524.535635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.535635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.596723 (E_RNA) where: Base-Base interactions energy: -388.460 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.265 local terms energy: -136.871737 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -492.856090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.856090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.756608 (E_RNA) where: Base-Base interactions energy: -366.035 where: short stacking energy: -131.983 Base-Backbone interact. energy: 1.085 local terms energy: -132.014395 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -454.242024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.242024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.898526 (E_RNA) where: Base-Base interactions energy: -335.568 where: short stacking energy: -135.243 Base-Backbone interact. energy: 0.363 local terms energy: -122.693284 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -603.753394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.753394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.217600 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.164 local terms energy: -171.312050 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -51.437 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: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -604.450788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.450788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.585674 (E_RNA) where: Base-Base interactions energy: -434.886 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.005 local terms energy: -169.694290 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -52.032 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: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -591.014515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.014515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.231135 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.001 local terms energy: -156.155956 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -580.620204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.620204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.792135 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.017 local terms energy: -149.444860 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -50.272 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: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -580.206459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.206459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.543719 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.361 local terms energy: -158.630697 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -48.989 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: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -526.607058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.607058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.029933 (E_RNA) where: Base-Base interactions energy: -383.334 where: short stacking energy: -135.763 Base-Backbone interact. energy: 0.259 local terms energy: -143.954265 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -37.079 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: 180 Temperature: 1.200000 Total energy: -564.501756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.501756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.880184 (E_RNA) where: Base-Base interactions energy: -420.863 where: short stacking energy: -161.812 Base-Backbone interact. energy: -1.063 local terms energy: -142.954284 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -514.419123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.419123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.680963 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -146.625 Base-Backbone interact. energy: 1.212 local terms energy: -131.280177 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -40.376 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: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -515.967949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.967949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.621856 (E_RNA) where: Base-Base interactions energy: -374.433 where: short stacking energy: -143.728 Base-Backbone interact. energy: -0.332 local terms energy: -143.044678 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -513.638122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.638122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.223085 (E_RNA) where: Base-Base interactions energy: -391.935 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.011 local terms energy: -122.277441 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -45.758 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: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -597.679604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.679604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.325907 (E_RNA) where: Base-Base interactions energy: -439.419 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.001 local terms energy: -160.039479 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -600.932653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.932653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.313806 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.122 local terms energy: -165.617261 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -50.209 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -587.049531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.466591 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -166.239 Base-Backbone interact. energy: -1.011 local terms energy: -158.921574 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.474 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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -582.588363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.588363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.983256 (E_RNA) where: Base-Base interactions energy: -426.750 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.008 local terms energy: -156.225036 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -49.418 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: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -571.959363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.959363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.176877 (E_RNA) where: Base-Base interactions energy: -419.948 where: short stacking energy: -154.627 Base-Backbone interact. energy: -0.425 local terms energy: -151.803942 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.874 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: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -564.638882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.638882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.020446 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.006 local terms energy: -141.851410 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -48.462 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: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -517.284056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.284056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.664508 (E_RNA) where: Base-Base interactions energy: -389.571 where: short stacking energy: -143.575 Base-Backbone interact. energy: 2.256 local terms energy: -130.349903 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -42.126 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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -526.439686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.439686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.902495 (E_RNA) where: Base-Base interactions energy: -394.627 where: short stacking energy: -146.604 Base-Backbone interact. energy: 0.412 local terms energy: -132.687152 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -40.220 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: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -518.927135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.927135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.451288 (E_RNA) where: Base-Base interactions energy: -394.999 where: short stacking energy: -146.010 Base-Backbone interact. energy: -0.070 local terms energy: -124.382731 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -39.457 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: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -546.425546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.425546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.982212 (E_RNA) where: Base-Base interactions energy: -396.387 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.001 local terms energy: -150.594084 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -50.339 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: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -600.789562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.789562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.110745 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.002 local terms energy: -164.414389 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -593.029170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.029170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.285850 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.003 local terms energy: -158.578344 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -596.563400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.563400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.817543 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.045 local terms energy: -157.197955 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -51.044 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: 182 Temperature: 1.050000 Total energy: -596.730823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.730823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923847 (E_RNA) where: Base-Base interactions energy: -442.003 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.042 local terms energy: -154.878840 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -576.837338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.837338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.198650 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.001 local terms energy: -143.653283 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -48.949 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: 182 Temperature: 1.150000 Total energy: -573.905029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.905029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219075 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.006 local terms energy: -157.603521 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -529.152219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.152219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.908845 (E_RNA) where: Base-Base interactions energy: -387.801 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.132 local terms energy: -142.146470 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -500.035602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.035602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.353327 (E_RNA) where: Base-Base interactions energy: -380.831 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.772 local terms energy: -123.750589 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -545.078633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.078633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.571156 (E_RNA) where: Base-Base interactions energy: -403.560 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.001 local terms energy: -142.010593 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -502.380144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.380144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.023650 (E_RNA) where: Base-Base interactions energy: -381.798 where: short stacking energy: -142.607 Base-Backbone interact. energy: 0.273 local terms energy: -121.498425 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -599.183261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.183261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.263546 (E_RNA) where: Base-Base interactions energy: -445.834 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.004 local terms energy: -155.355832 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -606.075856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.075856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.549398 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.122 local terms energy: -168.188694 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -589.969354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.969354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.434462 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.002 local terms energy: -164.112948 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -589.476427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.476427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.798650 (E_RNA) where: Base-Base interactions energy: -432.765 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.001 local terms energy: -157.032322 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.320 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -572.107987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.107987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.165839 (E_RNA) where: Base-Base interactions energy: -428.442 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.002 local terms energy: -143.722590 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.145 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: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -584.085073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.085073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.284497 (E_RNA) where: Base-Base interactions energy: -427.556 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.179 local terms energy: -156.549561 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -49.243 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: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -525.561614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.561614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.910240 (E_RNA) where: Base-Base interactions energy: -383.404 where: short stacking energy: -143.034 Base-Backbone interact. energy: 0.542 local terms energy: -143.047678 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -41.489 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: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -555.178070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.178070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.387312 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.001 local terms energy: -140.882290 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -488.192415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.192415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.192768 (E_RNA) where: Base-Base interactions energy: -366.055 where: short stacking energy: -134.652 Base-Backbone interact. energy: 0.663 local terms energy: -124.800708 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -498.330093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.330093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.995203 (E_RNA) where: Base-Base interactions energy: -370.037 where: short stacking energy: -140.823 Base-Backbone interact. energy: 0.048 local terms energy: -129.005789 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -41.685 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: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -603.035803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.035803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.142823 (E_RNA) where: Base-Base interactions energy: -431.943 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.167 local terms energy: -171.108750 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -598.336903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.336903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.697613 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.171 local terms energy: -163.354948 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -592.706571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.706571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.152132 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.000 local terms energy: -171.939602 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -590.057264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.057264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.482860 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.001 local terms energy: -162.655257 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -578.294453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.294453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.581438 (E_RNA) where: Base-Base interactions energy: -427.062 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.042 local terms energy: -151.477706 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.845 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: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -562.810960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.810960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.209873 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.332 local terms energy: -155.654689 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -51.326 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: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -553.322929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.322929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.541222 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.006 local terms energy: -144.993572 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -48.847 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: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -527.239329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.239329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.926705 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -152.880 Base-Backbone interact. energy: 2.865 local terms energy: -135.479021 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -42.545 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: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -507.122464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.122464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.955834 (E_RNA) where: Base-Base interactions energy: -368.670 where: short stacking energy: -138.258 Base-Backbone interact. energy: -0.208 local terms energy: -139.078671 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -38.838 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: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -489.546621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.546621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.788892 (E_RNA) where: Base-Base interactions energy: -377.488 where: short stacking energy: -133.341 Base-Backbone interact. energy: 4.667 local terms energy: -119.967398 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -608.024662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.024662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.091699 (E_RNA) where: Base-Base interactions energy: -437.441 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.006 local terms energy: -170.644242 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -51.396 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: 185 Temperature: 0.950000 Total energy: -596.023943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.023943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.437005 (E_RNA) where: Base-Base interactions energy: -431.977 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.004 local terms energy: -164.455430 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -587.069544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.069544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.155297 (E_RNA) where: Base-Base interactions energy: -437.778 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.296 local terms energy: -149.081692 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -48.409 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: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -591.598483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.598483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.982128 (E_RNA) where: Base-Base interactions energy: -429.636 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.004 local terms energy: -162.342416 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -572.115639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.115639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.236395 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.001 local terms energy: -153.375360 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -571.688646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.688646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.960431 (E_RNA) where: Base-Base interactions energy: -421.898 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.003 local terms energy: -150.059582 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.319 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: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -564.281313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.281313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.435431 (E_RNA) where: Base-Base interactions energy: -420.210 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.167 local terms energy: -145.010831 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -527.624140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.624140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.278910 (E_RNA) where: Base-Base interactions energy: -393.545 where: short stacking energy: -147.779 Base-Backbone interact. energy: 2.988 local terms energy: -137.721728 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -499.447425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.447425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.553602 (E_RNA) where: Base-Base interactions energy: -370.558 where: short stacking energy: -134.008 Base-Backbone interact. energy: 0.761 local terms energy: -130.756312 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -483.635336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.635336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.988437 (E_RNA) where: Base-Base interactions energy: -355.466 where: short stacking energy: -127.094 Base-Backbone interact. energy: 1.275 local terms energy: -134.797304 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -607.262016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.262016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.642297 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.004 local terms energy: -175.725716 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -587.749075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.749075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.083683 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.001 local terms energy: -166.363200 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.908 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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -582.853493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.853493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.316387 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.157 local terms energy: -152.606847 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.700 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -587.897586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.897586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.319873 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.569 local terms energy: -160.376275 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.204 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -575.715591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.715591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.089288 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.360 local terms energy: -156.963765 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -50.829 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: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -574.723378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.723378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.129059 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.006 local terms energy: -147.552470 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -49.418 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: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -544.304029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.304029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.538948 (E_RNA) where: Base-Base interactions energy: -408.549 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.197 local terms energy: -135.792979 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -42.789 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: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -546.214977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.214977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.386083 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -152.370 Base-Backbone interact. energy: -0.135 local terms energy: -148.625110 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -500.061106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.061106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.565376 (E_RNA) where: Base-Base interactions energy: -381.692 where: short stacking energy: -142.488 Base-Backbone interact. energy: 0.928 local terms energy: -119.801694 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -36.660 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: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -471.444916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.444916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.497329 (E_RNA) where: Base-Base interactions energy: -344.308 where: short stacking energy: -131.996 Base-Backbone interact. energy: -0.777 local terms energy: -128.412668 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -602.910602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.910602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.066387 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.004 local terms energy: -163.277333 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -53.110 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: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -592.637786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.637786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.860080 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.002 local terms energy: -161.267343 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -581.084764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.084764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.347274 (E_RNA) where: Base-Base interactions energy: -424.152 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.003 local terms energy: -157.192360 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.249 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: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -579.095171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.095171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.304411 (E_RNA) where: Base-Base interactions energy: -423.573 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.004 local terms energy: -155.727722 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -50.616 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -573.355156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.355156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.880478 (E_RNA) where: Base-Base interactions energy: -417.555 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.123 local terms energy: -156.202868 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -531.851834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.851834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.060618 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.324 local terms energy: -136.136280 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -41.998 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: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -566.451106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.451106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.863174 (E_RNA) where: Base-Base interactions energy: -423.375 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.001 local terms energy: -143.486792 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -47.834 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: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -503.314958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.314958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.658850 (E_RNA) where: Base-Base interactions energy: -378.929 where: short stacking energy: -144.162 Base-Backbone interact. energy: 1.933 local terms energy: -127.663012 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -541.903869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.903869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.019528 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.026 local terms energy: -138.711156 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -459.185477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.185477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.284942 (E_RNA) where: Base-Base interactions energy: -354.416 where: short stacking energy: -125.481 Base-Backbone interact. energy: 0.268 local terms energy: -109.137500 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -602.669631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.669631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.269942 (E_RNA) where: Base-Base interactions energy: -433.388 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.051 local terms energy: -169.831160 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -51.949 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -592.106068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.106068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.214305 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.001 local terms energy: -161.678419 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.523 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: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -585.764834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.764834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.990486 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.020 local terms energy: -163.194039 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -575.369158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.369158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.735426 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.618 local terms energy: -143.353823 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -589.287969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.287969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.582271 (E_RNA) where: Base-Base interactions energy: -428.326 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.004 local terms energy: -161.252201 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -544.758953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.758953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.929388 (E_RNA) where: Base-Base interactions energy: -404.990 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.266 local terms energy: -139.673442 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -41.598 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: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -523.156944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.156944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.738770 (E_RNA) where: Base-Base interactions energy: -394.089 where: short stacking energy: -144.102 Base-Backbone interact. energy: -1.044 local terms energy: -128.605259 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -35.976 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: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -550.892057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.892057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.429338 (E_RNA) where: Base-Base interactions energy: -409.015 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.338 local terms energy: -142.076884 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -48.708 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: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -542.724590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.724590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.741144 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.059 local terms energy: -142.568208 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -470.081906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.081906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.987661 (E_RNA) where: Base-Base interactions energy: -353.599 where: short stacking energy: -126.689 Base-Backbone interact. energy: -0.500 local terms energy: -119.889053 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -599.438391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.773205 (E_RNA) where: Base-Base interactions energy: -435.165 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.064 local terms energy: -164.938183 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -592.825533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.825533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.041633 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.042 local terms energy: -166.286337 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -49.777 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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -587.431238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.431238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.590804 (E_RNA) where: Base-Base interactions energy: -431.850 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.004 local terms energy: -155.736513 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -583.933760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.933760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.036573 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.001 local terms energy: -156.829093 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -568.574687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.574687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.980485 (E_RNA) where: Base-Base interactions energy: -410.838 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.003 local terms energy: -158.139897 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -530.756609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.756609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.043418 (E_RNA) where: Base-Base interactions energy: -388.248 where: short stacking energy: -150.620 Base-Backbone interact. energy: 1.970 local terms energy: -144.766151 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -530.945693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.945693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.152605 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.198 local terms energy: -127.214180 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -40.664 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -559.778824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.778824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.916519 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.004 local terms energy: -139.660005 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -47.360 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -553.425203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.425203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.913034 (E_RNA) where: Base-Base interactions energy: -401.904 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.014 local terms energy: -157.778117 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.783 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -476.049332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.049332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.185116 (E_RNA) where: Base-Base interactions energy: -360.497 where: short stacking energy: -123.073 Base-Backbone interact. energy: -0.498 local terms energy: -116.190230 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -591.648432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.756041 (E_RNA) where: Base-Base interactions energy: -442.269 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.002 local terms energy: -149.485100 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -48.886 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: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -592.478844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.765827 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.044 local terms energy: -163.822464 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -589.557492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.557492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.964201 (E_RNA) where: Base-Base interactions energy: -434.121 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.283 local terms energy: -155.560583 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -579.387796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.387796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.758902 (E_RNA) where: Base-Base interactions energy: -432.643 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.042 local terms energy: -147.074073 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -49.596 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: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -574.368157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.368157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956096 (E_RNA) where: Base-Base interactions energy: -424.840 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.123 local terms energy: -149.993270 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -546.172804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.172804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.609974 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.403 local terms energy: -139.952927 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -573.971232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.971232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.192039 (E_RNA) where: Base-Base interactions energy: -422.582 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.002 local terms energy: -152.099303 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -520.981096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.981096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.503221 (E_RNA) where: Base-Base interactions energy: -393.803 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.025 local terms energy: -127.674960 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -545.901868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.901868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.532663 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.007 local terms energy: -140.304603 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -503.123382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.123382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.785379 (E_RNA) where: Base-Base interactions energy: -370.316 where: short stacking energy: -141.293 Base-Backbone interact. energy: 2.773 local terms energy: -137.243038 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -38.766 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: 191 Temperature: 0.900000 Total energy: -595.076909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.076909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.180073 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.003 local terms energy: -159.431413 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -592.572973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.572973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.805875 (E_RNA) where: Base-Base interactions energy: -430.948 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.588 local terms energy: -161.269912 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -48.496 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -586.846203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.846203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.142041 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.003 local terms energy: -156.809828 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -576.658094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.658094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.044361 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.001 local terms energy: -148.360596 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -570.441279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.441279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.799068 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -166.475 Base-Backbone interact. energy: 0.937 local terms energy: -151.583664 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -531.135750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.135750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.646915 (E_RNA) where: Base-Base interactions energy: -400.392 where: short stacking energy: -151.912 Base-Backbone interact. energy: 2.441 local terms energy: -134.695435 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -571.060348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.060348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.543381 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.542 local terms energy: -159.132829 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.483 (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: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -559.701355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.701355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.415426 (E_RNA) where: Base-Base interactions energy: -409.069 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.279 local terms energy: -151.843398 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -513.134193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.134193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.620286 (E_RNA) where: Base-Base interactions energy: -390.491 where: short stacking energy: -144.653 Base-Backbone interact. energy: 0.340 local terms energy: -123.468883 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -39.952 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: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -490.247977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.247977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.322538 (E_RNA) where: Base-Base interactions energy: -352.083 where: short stacking energy: -132.017 Base-Backbone interact. energy: -1.385 local terms energy: -139.854686 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -608.954700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.954700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.171709 (E_RNA) where: Base-Base interactions energy: -437.390 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.005 local terms energy: -171.777071 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -51.144 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: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -589.688952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.688952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.808998 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.061 local terms energy: -164.074609 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -576.649602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.649602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.775057 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.296 local terms energy: -155.223618 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -48.838 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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -583.301504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.301504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.430382 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.001 local terms energy: -154.096707 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -44.543 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: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -578.643724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.643724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.874282 (E_RNA) where: Base-Base interactions energy: -429.311 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.000 local terms energy: -150.047896 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -530.124874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.124874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.691560 (E_RNA) where: Base-Base interactions energy: -404.291 where: short stacking energy: -149.399 Base-Backbone interact. energy: 2.246 local terms energy: -128.646180 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -41.467 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: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -555.691366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.691366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.084058 (E_RNA) where: Base-Base interactions energy: -416.212 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.575 local terms energy: -139.778310 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -559.503069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.503069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.684417 (E_RNA) where: Base-Base interactions energy: -418.863 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.004 local terms energy: -140.816728 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -46.694 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -513.455001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.455001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.840037 (E_RNA) where: Base-Base interactions energy: -392.020 where: short stacking energy: -142.497 Base-Backbone interact. energy: 1.535 local terms energy: -123.355572 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -39.276 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: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -507.897954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.897954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.833593 (E_RNA) where: Base-Base interactions energy: -376.623 where: short stacking energy: -141.450 Base-Backbone interact. energy: -0.181 local terms energy: -132.029345 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -604.900225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.900225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.145252 (E_RNA) where: Base-Base interactions energy: -439.896 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.123 local terms energy: -165.126513 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.445 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: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -599.927573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.927573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.092274 (E_RNA) where: Base-Base interactions energy: -432.247 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.000 local terms energy: -167.844763 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -52.046 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -587.906554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.906554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197156 (E_RNA) where: Base-Base interactions energy: -430.796 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.002 local terms energy: -157.399168 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -589.179849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.179849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347773 (E_RNA) where: Base-Base interactions energy: -425.139 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.002 local terms energy: -164.207558 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -567.386572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.700725 (E_RNA) where: Base-Base interactions energy: -424.253 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.005 local terms energy: -144.394475 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -553.713735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.713735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.825321 (E_RNA) where: Base-Base interactions energy: -414.513 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.004 local terms energy: -139.308684 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -48.364 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: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -531.554465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.554465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.102461 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -148.625 Base-Backbone interact. energy: 0.892 local terms energy: -133.937628 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -38.892 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: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -550.316933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.316933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.084901 (E_RNA) where: Base-Base interactions energy: -406.146 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.002 local terms energy: -144.936916 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -50.018 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -508.652370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.652370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.311086 (E_RNA) where: Base-Base interactions energy: -385.366 where: short stacking energy: -146.790 Base-Backbone interact. energy: 2.057 local terms energy: -126.001562 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -502.864928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.864928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.380457 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -140.754 Base-Backbone interact. energy: 5.656 local terms energy: -133.727101 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -40.133 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: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -600.054075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.054075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.636175 (E_RNA) where: Base-Base interactions energy: -445.326 where: short stacking energy: -176.821 Base-Backbone interact. energy: -0.001 local terms energy: -155.309186 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -51.352 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: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -598.808654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.808654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994831 (E_RNA) where: Base-Base interactions energy: -432.464 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.002 local terms energy: -166.528663 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -49.737 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: 194 Temperature: 1.000000 Total energy: -587.015655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.015655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.137360 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.000 local terms energy: -153.311615 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -593.725529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.725529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.794582 (E_RNA) where: Base-Base interactions energy: -436.471 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.000 local terms energy: -158.655256 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -565.441945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.441945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.742405 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.014 local terms energy: -148.963761 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -559.014292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.014292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.279562 (E_RNA) where: Base-Base interactions energy: -413.419 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.003 local terms energy: -147.599678 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -560.536620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.536620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.795789 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.000 local terms energy: -141.370675 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -47.544 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: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -531.721382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.721382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.288616 (E_RNA) where: Base-Base interactions energy: -393.932 where: short stacking energy: -152.118 Base-Backbone interact. energy: 0.943 local terms energy: -139.300202 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -39.605 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: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -511.838430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.838430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.746674 (E_RNA) where: Base-Base interactions energy: -380.537 where: short stacking energy: -140.534 Base-Backbone interact. energy: -1.020 local terms energy: -131.190404 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -39.201 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: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -503.206296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.206296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.412556 (E_RNA) where: Base-Base interactions energy: -389.466 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.064 local terms energy: -113.882653 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -40.432 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: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -598.025674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.025674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.267513 (E_RNA) where: Base-Base interactions energy: -442.599 where: short stacking energy: -174.673 Base-Backbone interact. energy: -0.002 local terms energy: -155.666555 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -598.008269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.008269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.058640 (E_RNA) where: Base-Base interactions energy: -437.451 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.001 local terms energy: -160.605999 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -593.774750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.774750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.185751 (E_RNA) where: Base-Base interactions energy: -434.247 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.042 local terms energy: -159.896954 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -51.671 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: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -574.148681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.148681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.284254 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.023 local terms energy: -150.140474 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -579.217430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.217430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.625098 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.207 local terms energy: -152.957860 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -48.966 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: 195 Temperature: 1.150000 Total energy: -575.714481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.714481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917563 (E_RNA) where: Base-Base interactions energy: -426.235 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.002 local terms energy: -149.680654 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -47.662 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: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -553.092527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313965 (E_RNA) where: Base-Base interactions energy: -415.446 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.009 local terms energy: -137.859609 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -47.924 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: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -505.034547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.034547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.135619 (E_RNA) where: Base-Base interactions energy: -376.010 where: short stacking energy: -134.207 Base-Backbone interact. energy: 0.798 local terms energy: -130.924129 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -39.273 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: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -511.843459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.843459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.064588 (E_RNA) where: Base-Base interactions energy: -383.747 where: short stacking energy: -140.169 Base-Backbone interact. energy: -0.452 local terms energy: -127.865570 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -41.508 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: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -486.898722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.898722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.674570 (E_RNA) where: Base-Base interactions energy: -364.343 where: short stacking energy: -140.569 Base-Backbone interact. energy: -0.038 local terms energy: -123.731133 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -604.754870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.754870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.806600 (E_RNA) where: Base-Base interactions energy: -440.212 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.394 local terms energy: -164.200979 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -49.140 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: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -603.219178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.219178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.428252 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.001 local terms energy: -170.629719 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -49.356 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: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -596.222170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.222170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.631203 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.002 local terms energy: -161.627846 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -48.889 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: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -577.228772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.228772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.526500 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.291 local terms energy: -147.855671 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -48.569 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: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -579.917410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.917410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.280882 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.001 local terms energy: -159.811383 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -51.399 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: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -569.527742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.527742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.278704 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.607 local terms energy: -150.937471 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.018 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: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -552.982281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.982281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.604328 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.295 local terms energy: -144.435412 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -44.625 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: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -512.665087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.665087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.044744 (E_RNA) where: Base-Base interactions energy: -373.272 where: short stacking energy: -132.302 Base-Backbone interact. energy: 1.556 local terms energy: -142.329237 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -41.216 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: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -497.140565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.140565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.732244 (E_RNA) where: Base-Base interactions energy: -370.833 where: short stacking energy: -140.344 Base-Backbone interact. energy: 1.089 local terms energy: -128.987650 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 1.592 (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: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -499.294757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.294757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.031290 (E_RNA) where: Base-Base interactions energy: -376.105 where: short stacking energy: -137.034 Base-Backbone interact. energy: -0.647 local terms energy: -123.279512 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -36.885 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: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -600.420752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.420752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.675045 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.157 local terms energy: -169.691451 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -51.215 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: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -602.082732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.082732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.392884 (E_RNA) where: Base-Base interactions energy: -442.441 where: short stacking energy: -173.791 Base-Backbone interact. energy: -0.281 local terms energy: -159.671648 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -589.782967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.782967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.020421 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.001 local terms energy: -161.232029 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -589.465681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.465681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.682654 (E_RNA) where: Base-Base interactions energy: -422.108 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.588 local terms energy: -166.986560 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -572.766446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.766446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.850619 (E_RNA) where: Base-Base interactions energy: -426.103 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.244 local terms energy: -146.504067 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -47.449 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: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -577.963704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.963704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.500170 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.001 local terms energy: -159.821981 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -546.515731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.515731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.619499 (E_RNA) where: Base-Base interactions energy: -416.761 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.017 local terms energy: -129.841168 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -45.801 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: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -522.594998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.594998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.637126 (E_RNA) where: Base-Base interactions energy: -385.513 where: short stacking energy: -136.824 Base-Backbone interact. energy: 0.678 local terms energy: -141.801699 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 4.042 (S_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: -497.206509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.206509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.322407 (E_RNA) where: Base-Base interactions energy: -371.704 where: short stacking energy: -137.561 Base-Backbone interact. energy: 5.336 local terms energy: -132.162595 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -509.852699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.852699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.637875 (E_RNA) where: Base-Base interactions energy: -379.037 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.066 local terms energy: -131.535513 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -597.252685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.252685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.577243 (E_RNA) where: Base-Base interactions energy: -437.892 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.043 local terms energy: -160.047676 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -602.374662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.374662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.701452 (E_RNA) where: Base-Base interactions energy: -436.954 where: short stacking energy: -169.800 Base-Backbone interact. energy: 0.566 local terms energy: -166.313059 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.814 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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -594.402204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.402204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.521061 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.276 local terms energy: -162.375516 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -583.811531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.811531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.224116 (E_RNA) where: Base-Base interactions energy: -430.347 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.001 local terms energy: -153.876212 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -48.967 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: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -578.910860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.910860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.139805 (E_RNA) where: Base-Base interactions energy: -432.617 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.317 local terms energy: -146.983487 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -575.077876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.077876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.217627 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.059 local terms energy: -156.314369 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -49.002 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: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -546.025686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.025686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.499930 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.005 local terms energy: -134.567981 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -519.984024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.984024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.339809 (E_RNA) where: Base-Base interactions energy: -383.574 where: short stacking energy: -135.314 Base-Backbone interact. energy: -0.173 local terms energy: -137.593661 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 1.356 (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: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -501.410896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.410896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.361014 (E_RNA) where: Base-Base interactions energy: -380.747 where: short stacking energy: -146.407 Base-Backbone interact. energy: -0.070 local terms energy: -121.543826 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -484.737642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.737642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.264325 (E_RNA) where: Base-Base interactions energy: -375.481 where: short stacking energy: -139.234 Base-Backbone interact. energy: 1.322 local terms energy: -112.104779 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -606.976852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.976852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.242753 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.002 local terms energy: -171.931949 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -49.154 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: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -599.021965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.021965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.323547 (E_RNA) where: Base-Base interactions energy: -435.676 where: short stacking energy: -169.458 Base-Backbone interact. energy: 0.564 local terms energy: -164.212040 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -591.942174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.942174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.241788 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.042 local terms energy: -164.997385 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -50.440 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -598.194352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.194352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.416758 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.001 local terms energy: -159.938724 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -574.932871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.932871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.357996 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.001 local terms energy: -156.683694 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -568.575379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.575379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.861757 (E_RNA) where: Base-Base interactions energy: -421.469 where: short stacking energy: -160.267 Base-Backbone interact. energy: 0.590 local terms energy: -147.982806 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -49.523 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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -554.571485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.571485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.775447 (E_RNA) where: Base-Base interactions energy: -409.245 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.007 local terms energy: -145.523452 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -49.306 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: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -507.655618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.655618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.636415 (E_RNA) where: Base-Base interactions energy: -369.828 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.259 local terms energy: -138.549458 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -41.125 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -503.392409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.392409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.191700 (E_RNA) where: Base-Base interactions energy: -379.397 where: short stacking energy: -137.844 Base-Backbone interact. energy: -0.042 local terms energy: -124.752604 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -38.735 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: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -502.533919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.533919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.887190 (E_RNA) where: Base-Base interactions energy: -373.366 where: short stacking energy: -136.192 Base-Backbone interact. energy: 0.427 local terms energy: -129.948382 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -601.172411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.395419 (E_RNA) where: Base-Base interactions energy: -439.887 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.001 local terms energy: -161.508081 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -49.067 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: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -593.718515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.718515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.976900 (E_RNA) where: Base-Base interactions energy: -431.081 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.001 local terms energy: -162.895284 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -591.132740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.132740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.554837 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.004 local terms energy: -163.610611 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -588.882075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.882075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.291481 (E_RNA) where: Base-Base interactions energy: -441.107 where: short stacking energy: -172.057 Base-Backbone interact. energy: -0.001 local terms energy: -148.184154 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -575.919801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.919801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.114838 (E_RNA) where: Base-Base interactions energy: -420.394 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.006 local terms energy: -155.715068 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -48.795 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: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -576.882582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.116843 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.000 local terms energy: -155.777321 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -511.362795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.362795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.672328 (E_RNA) where: Base-Base interactions energy: -367.195 where: short stacking energy: -128.383 Base-Backbone interact. energy: -0.137 local terms energy: -148.340013 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -554.394913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.394913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.629402 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.001 local terms energy: -139.576458 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -46.867 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -522.369132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.369132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.873702 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.027 local terms energy: -127.147763 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -40.681 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: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -487.428602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.428602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.471336 (E_RNA) where: Base-Base interactions energy: -361.326 where: short stacking energy: -134.176 Base-Backbone interact. energy: -0.037 local terms energy: -127.108173 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -35.149 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: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -604.882974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.882974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.063661 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -171.829 Base-Backbone interact. energy: -0.000 local terms energy: -166.319771 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -600.942139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.942139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.137368 (E_RNA) where: Base-Base interactions energy: -439.790 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.002 local terms energy: -161.345111 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -51.430 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: 201 Temperature: 1.000000 Total energy: -588.775100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.775100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.967108 (E_RNA) where: Base-Base interactions energy: -433.070 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.003 local terms energy: -155.894059 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -579.765427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.765427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.958217 (E_RNA) where: Base-Base interactions energy: -431.493 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.211 local terms energy: -148.452751 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -586.619729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.619729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.072392 (E_RNA) where: Base-Base interactions energy: -431.551 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.005 local terms energy: -155.515951 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -51.593 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: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -567.999965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.999965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.396836 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.009 local terms energy: -160.788560 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -49.850 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: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -528.357235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.357235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.449921 (E_RNA) where: Base-Base interactions energy: -386.054 where: short stacking energy: -140.579 Base-Backbone interact. energy: -0.332 local terms energy: -143.064244 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -555.787934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.787934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088394 (E_RNA) where: Base-Base interactions energy: -409.643 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.004 local terms energy: -147.126702 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -524.174472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.174472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.806404 (E_RNA) where: Base-Base interactions energy: -395.453 where: short stacking energy: -143.611 Base-Backbone interact. energy: 0.150 local terms energy: -129.503126 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -499.401052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.401052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.952285 (E_RNA) where: Base-Base interactions energy: -382.470 where: short stacking energy: -133.929 Base-Backbone interact. energy: -0.148 local terms energy: -117.333821 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -37.595 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: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -598.523962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.523962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.814400 (E_RNA) where: Base-Base interactions energy: -439.272 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.122 local terms energy: -159.420566 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -51.643 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: 202 Temperature: 0.950000 Total energy: -602.337506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.337506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.512170 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.001 local terms energy: -164.403140 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -593.816675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.816675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.006908 (E_RNA) where: Base-Base interactions energy: -434.730 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.122 local terms energy: -159.392014 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -588.086107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.086107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.704134 (E_RNA) where: Base-Base interactions energy: -428.301 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.294 local terms energy: -160.109596 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -567.605439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.605439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699053 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.020 local terms energy: -157.721861 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -48.919 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: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -572.357298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.357298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.522964 (E_RNA) where: Base-Base interactions energy: -422.861 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.000 local terms energy: -149.661794 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -50.502 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: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -562.606634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.606634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.848013 (E_RNA) where: Base-Base interactions energy: -429.230 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.002 local terms energy: -133.616559 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -9.451 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -503.519485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.519485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.406531 (E_RNA) where: Base-Base interactions energy: -375.326 where: short stacking energy: -133.596 Base-Backbone interact. energy: 1.393 local terms energy: -130.473374 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -505.339832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.339832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.339734 (E_RNA) where: Base-Base interactions energy: -372.956 where: short stacking energy: -144.472 Base-Backbone interact. energy: 1.035 local terms energy: -134.483789 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -502.073430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.073430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.664439 (E_RNA) where: Base-Base interactions energy: -382.384 where: short stacking energy: -136.819 Base-Backbone interact. energy: 0.943 local terms energy: -121.222942 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -8.151 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -39.375 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: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -600.485137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.485137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.536998 (E_RNA) where: Base-Base interactions energy: -428.513 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.001 local terms energy: -172.023520 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -51.399 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: 203 Temperature: 0.950000 Total energy: -592.461729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.461729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774509 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.003 local terms energy: -158.891849 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.698 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: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -601.437120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.437120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.544072 (E_RNA) where: Base-Base interactions energy: -438.341 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.001 local terms energy: -163.202571 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.602 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: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -585.290616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.290616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.438066 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.005 local terms energy: -155.975425 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -49.337 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: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -576.239984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.239984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368439 (E_RNA) where: Base-Base interactions energy: -425.419 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.005 local terms energy: -150.944016 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.061 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: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -568.655852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.655852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.147704 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.206 local terms energy: -153.701549 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -47.525 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: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -548.108060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.108060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.175697 (E_RNA) where: Base-Base interactions energy: -408.482 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.307 local terms energy: -141.268251 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -506.729536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.729536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.624714 (E_RNA) where: Base-Base interactions energy: -388.789 where: short stacking energy: -145.956 Base-Backbone interact. energy: -0.043 local terms energy: -118.792685 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -37.783 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -493.804635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.804635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.376833 (E_RNA) where: Base-Base interactions energy: -353.108 where: short stacking energy: -125.559 Base-Backbone interact. energy: -0.399 local terms energy: -141.869500 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -492.326002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.326002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.752657 (E_RNA) where: Base-Base interactions energy: -372.883 where: short stacking energy: -140.656 Base-Backbone interact. energy: 1.681 local terms energy: -121.549821 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -37.297 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: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -600.618249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.618249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.085256 (E_RNA) where: Base-Base interactions energy: -439.676 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.239 local terms energy: -161.170692 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -50.351 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: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -598.311321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.311321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.601956 (E_RNA) where: Base-Base interactions energy: -439.481 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.001 local terms energy: -159.119846 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -48.197 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: 204 Temperature: 1.000000 Total energy: -586.822103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.822103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.039803 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.009 local terms energy: -152.421629 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -49.063 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: 204 Temperature: 1.050000 Total energy: -595.649237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.649237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.868937 (E_RNA) where: Base-Base interactions energy: -431.963 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.002 local terms energy: -163.904211 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -51.131 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -572.672914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.672914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100136 (E_RNA) where: Base-Base interactions energy: -420.075 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.588 local terms energy: -152.438032 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -560.247374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.247374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.495306 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -158.212 Base-Backbone interact. energy: 0.314 local terms energy: -148.225099 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -46.755 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: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -526.994119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.994119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.107967 (E_RNA) where: Base-Base interactions energy: -383.746 where: short stacking energy: -141.798 Base-Backbone interact. energy: 0.540 local terms energy: -144.901556 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -39.985 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -543.253416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.253416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.555802 (E_RNA) where: Base-Base interactions energy: -397.717 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.243 local terms energy: -149.357468 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -481.247229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.247229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.155394 (E_RNA) where: Base-Base interactions energy: -355.045 where: short stacking energy: -132.773 Base-Backbone interact. energy: -0.631 local terms energy: -127.479609 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -431.535970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.535970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.216846 (E_RNA) where: Base-Base interactions energy: -304.687 where: short stacking energy: -109.329 Base-Backbone interact. energy: -0.498 local terms energy: -134.031753 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -603.926963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.926963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.515517 (E_RNA) where: Base-Base interactions energy: -434.131 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.002 local terms energy: -170.382676 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -592.438086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.438086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.458040 (E_RNA) where: Base-Base interactions energy: -436.250 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.001 local terms energy: -156.206931 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -586.646529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.646529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.010570 (E_RNA) where: Base-Base interactions energy: -424.503 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.002 local terms energy: -162.505549 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -580.466541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.466541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631007 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.001 local terms energy: -151.267211 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -564.120003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.120003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.431307 (E_RNA) where: Base-Base interactions energy: -407.204 where: short stacking energy: -149.754 Base-Backbone interact. energy: -0.287 local terms energy: -156.940306 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -571.330847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.330847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.688386 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.002 local terms energy: -159.040173 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.358 (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: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -517.397088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.397088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.812585 (E_RNA) where: Base-Base interactions energy: -383.768 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.062 local terms energy: -133.982321 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -41.430 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: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -545.288557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.288557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.718688 (E_RNA) where: Base-Base interactions energy: -403.420 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.003 local terms energy: -142.295764 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -46.017 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: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -457.188129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.188129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.552448 (E_RNA) where: Base-Base interactions energy: -344.117 where: short stacking energy: -124.861 Base-Backbone interact. energy: -0.101 local terms energy: -117.334377 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -438.618381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.618381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.724158 (E_RNA) where: Base-Base interactions energy: -319.296 where: short stacking energy: -120.868 Base-Backbone interact. energy: -0.080 local terms energy: -126.347649 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -605.855799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.855799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.937786 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.003 local terms energy: -169.514074 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -597.639663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.639663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.048083 (E_RNA) where: Base-Base interactions energy: -429.976 where: short stacking energy: -170.663 Base-Backbone interact. energy: -0.007 local terms energy: -168.064982 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.800 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: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -608.667762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.667762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.835216 (E_RNA) where: Base-Base interactions energy: -446.930 where: short stacking energy: -177.339 Base-Backbone interact. energy: -0.124 local terms energy: -162.528980 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -584.321556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.321556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.586316 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.001 local terms energy: -151.363587 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -50.376 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: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -578.345292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.345292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.611034 (E_RNA) where: Base-Base interactions energy: -431.350 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.040 local terms energy: -147.220887 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -568.285701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.285701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.730152 (E_RNA) where: Base-Base interactions energy: -413.680 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.003 local terms energy: -155.047242 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -51.064 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: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -556.609474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.609474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.881329 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.019 local terms energy: -148.344856 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -47.414 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: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -520.426874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.426874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.373950 (E_RNA) where: Base-Base interactions energy: -383.465 where: short stacking energy: -149.469 Base-Backbone interact. energy: 0.413 local terms energy: -138.321727 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -40.294 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -472.740109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.740109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.452287 (E_RNA) where: Base-Base interactions energy: -354.382 where: short stacking energy: -127.602 Base-Backbone interact. energy: 0.007 local terms energy: -120.077842 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -444.586938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.586938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.080377 (E_RNA) where: Base-Base interactions energy: -317.033 where: short stacking energy: -122.183 Base-Backbone interact. energy: -0.115 local terms energy: -130.931921 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -37.552 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: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -592.163628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.163628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436779 (E_RNA) where: Base-Base interactions energy: -432.563 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.000 local terms energy: -160.747714 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -595.236215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.236215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309527 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.198 local terms energy: -161.283708 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -49.262 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: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -593.233857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.397625 (E_RNA) where: Base-Base interactions energy: -432.721 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.043 local terms energy: -160.869560 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -583.705734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.705734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.947160 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.002 local terms energy: -156.559543 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -583.684362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.684362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925731 (E_RNA) where: Base-Base interactions energy: -430.623 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.002 local terms energy: -153.301183 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.511 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: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -565.445282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.445282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.747058 (E_RNA) where: Base-Base interactions energy: -415.410 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.001 local terms energy: -150.335650 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.880 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: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -565.174178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.174178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.618020 (E_RNA) where: Base-Base interactions energy: -404.813 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.044 local terms energy: -160.761446 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.046 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: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -523.493809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.493809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.105009 (E_RNA) where: Base-Base interactions energy: -382.598 where: short stacking energy: -140.773 Base-Backbone interact. energy: -0.186 local terms energy: -141.321078 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -40.481 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: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -474.863266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.863266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.307062 (E_RNA) where: Base-Base interactions energy: -342.457 where: short stacking energy: -129.770 Base-Backbone interact. energy: -0.902 local terms energy: -135.947966 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -38.233 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: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -488.441091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.441091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.976508 (E_RNA) where: Base-Base interactions energy: -365.934 where: short stacking energy: -145.487 Base-Backbone interact. energy: -0.054 local terms energy: -125.987803 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -594.644283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.644283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.959905 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.013 local terms energy: -164.564946 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -596.569524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.569524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.913228 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.000 local terms energy: -167.048425 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -592.093790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.596104 (E_RNA) where: Base-Base interactions energy: -432.729 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.002 local terms energy: -159.864696 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -50.991 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -581.481303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.481303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.862074 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.004 local terms energy: -152.444763 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -563.707614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.707614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.921858 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.003 local terms energy: -145.461959 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -48.670 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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -573.993507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.612538 (E_RNA) where: Base-Base interactions energy: -417.972 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.282 local terms energy: -156.358700 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -572.480195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.480195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.671296 (E_RNA) where: Base-Base interactions energy: -434.644 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.044 local terms energy: -137.982537 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -46.484 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: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -532.261197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.261197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.428474 (E_RNA) where: Base-Base interactions energy: -397.505 where: short stacking energy: -140.305 Base-Backbone interact. energy: -0.328 local terms energy: -134.595155 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -39.433 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: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -493.994814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.994814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.174519 (E_RNA) where: Base-Base interactions energy: -375.077 where: short stacking energy: -145.190 Base-Backbone interact. energy: -0.108 local terms energy: -119.989803 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -466.240928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.240928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.804919 (E_RNA) where: Base-Base interactions energy: -339.450 where: short stacking energy: -124.674 Base-Backbone interact. energy: 2.337 local terms energy: -130.691550 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -597.663324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.663324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.813407 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -167.015 Base-Backbone interact. energy: 1.216 local terms energy: -169.704056 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.698 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -590.966032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.966032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.374350 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.001 local terms energy: -158.240109 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -592.084639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.084639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.283112 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.005 local terms energy: -164.780953 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -581.827461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.827461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.197159 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.295 local terms energy: -158.241161 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -566.787479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.787479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.149043 (E_RNA) where: Base-Base interactions energy: -412.203 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.001 local terms energy: -155.790739 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -572.288216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.288216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.635191 (E_RNA) where: Base-Base interactions energy: -422.816 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.024 local terms energy: -150.023571 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -569.535622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.535622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.911468 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.004 local terms energy: -142.732822 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -540.407242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.407242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.622414 (E_RNA) where: Base-Base interactions energy: -407.373 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.199 local terms energy: -133.049905 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -44.346 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: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -528.092556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.092556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.755552 (E_RNA) where: Base-Base interactions energy: -396.289 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.008 local terms energy: -132.458583 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -42.569 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: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -467.448052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.448052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.515071 (E_RNA) where: Base-Base interactions energy: -350.461 where: short stacking energy: -128.298 Base-Backbone interact. energy: 0.287 local terms energy: -120.341882 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -598.405954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.699771 (E_RNA) where: Base-Base interactions energy: -434.784 where: short stacking energy: -165.537 Base-Backbone interact. energy: 0.362 local terms energy: -164.277288 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.691 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -588.401230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.401230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.007727 (E_RNA) where: Base-Base interactions energy: -428.850 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.006 local terms energy: -160.229956 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -589.736741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.736741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.922117 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.001 local terms energy: -160.389069 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -579.740465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.740465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.093104 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.240 local terms energy: -161.455063 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -573.751981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411841 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.012 local terms energy: -161.326469 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -571.610523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.610523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.842350 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.244 local terms energy: -146.078035 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -568.831438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.831438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.127994 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.002 local terms energy: -154.503050 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -528.149887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.149887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.466475 (E_RNA) where: Base-Base interactions energy: -396.606 where: short stacking energy: -152.512 Base-Backbone interact. energy: 0.267 local terms energy: -132.128270 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -40.641 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: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -476.162210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.162210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.980055 (E_RNA) where: Base-Base interactions energy: -342.843 where: short stacking energy: -133.119 Base-Backbone interact. energy: -1.463 local terms energy: -134.674659 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -529.239215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.239215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.126995 (E_RNA) where: Base-Base interactions energy: -396.145 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.693 local terms energy: -133.288874 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -602.844608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.844608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.415236 (E_RNA) where: Base-Base interactions energy: -437.969 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.282 local terms energy: -165.652442 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -596.813050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.813050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.846263 (E_RNA) where: Base-Base interactions energy: -442.769 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.239 local terms energy: -154.033638 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -583.557965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.557965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.579644 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.001 local terms energy: -153.172399 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -582.271641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.271641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.474338 (E_RNA) where: Base-Base interactions energy: -422.317 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.164 local terms energy: -159.993473 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.579 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: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -579.074482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.074482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.406519 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.019 local terms energy: -154.038420 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -562.292041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.292041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.874215 (E_RNA) where: Base-Base interactions energy: -413.544 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.013 local terms energy: -150.756922 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -565.058254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.058254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.396575 (E_RNA) where: Base-Base interactions energy: -415.100 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.247 local terms energy: -150.049479 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -49.033 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: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -525.291773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.291773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.066379 (E_RNA) where: Base-Base interactions energy: -388.921 where: short stacking energy: -149.425 Base-Backbone interact. energy: 0.671 local terms energy: -138.306746 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -484.889306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.889306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.525617 (E_RNA) where: Base-Base interactions energy: -356.783 where: short stacking energy: -136.779 Base-Backbone interact. energy: 0.990 local terms energy: -130.732624 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -549.772595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.772595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.315237 (E_RNA) where: Base-Base interactions energy: -408.418 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.157 local terms energy: -141.741106 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -49.259 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: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -599.400284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.400284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.626484 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.011 local terms energy: -164.085203 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -593.338589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.338589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.473270 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.048 local terms energy: -162.727420 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.330 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: 212 Temperature: 1.000000 Total energy: -586.050353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.050353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.237097 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.000 local terms energy: -158.846172 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -586.932215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.932215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.310115 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.001 local terms energy: -154.975406 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -576.456371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.456371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.695798 (E_RNA) where: Base-Base interactions energy: -419.694 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.651 local terms energy: -156.350838 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -567.340939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.340939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.524179 (E_RNA) where: Base-Base interactions energy: -412.042 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.007 local terms energy: -156.767803 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -558.575513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.575513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.106082 (E_RNA) where: Base-Base interactions energy: -407.443 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.007 local terms energy: -151.655851 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.509 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: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -531.039454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.039454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.725407 (E_RNA) where: Base-Base interactions energy: -400.798 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.121 local terms energy: -130.805502 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -40.283 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: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -535.645126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.645126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.443327 (E_RNA) where: Base-Base interactions energy: -392.785 where: short stacking energy: -152.132 Base-Backbone interact. energy: -0.001 local terms energy: -143.753334 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -480.669432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.669432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.534908 (E_RNA) where: Base-Base interactions energy: -350.854 where: short stacking energy: -133.761 Base-Backbone interact. energy: -0.027 local terms energy: -130.654505 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -605.557732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.557732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.874275 (E_RNA) where: Base-Base interactions energy: -444.934 where: short stacking energy: -175.509 Base-Backbone interact. energy: -0.001 local terms energy: -161.098637 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -595.080315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.080315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.311272 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.003 local terms energy: -162.475328 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -51.799 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: 213 Temperature: 1.000000 Total energy: -588.519055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.519055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032562 (E_RNA) where: Base-Base interactions energy: -426.854 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.396 local terms energy: -162.147063 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -581.732548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.732548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.964554 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.122 local terms energy: -158.810721 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -571.340932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.340932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.527820 (E_RNA) where: Base-Base interactions energy: -418.344 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.128 local terms energy: -153.056548 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.507 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: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -579.526322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.526322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.950726 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.002 local terms energy: -149.467631 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -48.676 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: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -573.181392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.181392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.328832 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.054 local terms energy: -150.613329 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -552.100462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.100462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.364187 (E_RNA) where: Base-Base interactions energy: -409.640 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.818 local terms energy: -141.906264 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -48.256 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: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -517.190524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.190524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.851680 (E_RNA) where: Base-Base interactions energy: -392.325 where: short stacking energy: -145.770 Base-Backbone interact. energy: -0.073 local terms energy: -126.647975 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -486.013089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.013089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.495907 (E_RNA) where: Base-Base interactions energy: -376.075 where: short stacking energy: -141.410 Base-Backbone interact. energy: 1.788 local terms energy: -114.208903 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -605.704728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.704728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.986977 (E_RNA) where: Base-Base interactions energy: -435.910 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.000 local terms energy: -170.076142 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -49.594 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: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -595.945739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.945739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.432329 (E_RNA) where: Base-Base interactions energy: -428.260 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.006 local terms energy: -168.661524 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -587.981420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.981420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.285586 (E_RNA) where: Base-Base interactions energy: -426.787 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.003 local terms energy: -163.366165 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -585.852359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.852359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197601 (E_RNA) where: Base-Base interactions energy: -434.419 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.002 local terms energy: -151.777535 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -48.824 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: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -589.867824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.867824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.098988 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.216 local terms energy: -161.114609 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -51.695 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -575.867172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.201519 (E_RNA) where: Base-Base interactions energy: -424.583 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.321 local terms energy: -151.298249 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -46.160 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: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -576.212878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.212878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.523199 (E_RNA) where: Base-Base interactions energy: -412.585 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.005 local terms energy: -163.933511 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -50.670 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: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -557.532004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.532004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993289 (E_RNA) where: Base-Base interactions energy: -418.439 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.298 local terms energy: -139.255380 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -45.739 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: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -496.219163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.219163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.420248 (E_RNA) where: Base-Base interactions energy: -366.163 where: short stacking energy: -136.736 Base-Backbone interact. energy: 1.582 local terms energy: -132.874897 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -503.689691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.689691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.114535 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -144.703 Base-Backbone interact. energy: 0.022 local terms energy: -125.193248 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -602.046016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.046016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.405580 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.001 local terms energy: -169.606815 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -49.706 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: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -594.689127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.198821 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.002 local terms energy: -163.427330 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -576.263752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.263752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.716685 (E_RNA) where: Base-Base interactions energy: -419.268 where: short stacking energy: -158.854 Base-Backbone interact. energy: 0.179 local terms energy: -159.308819 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -579.307316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.307316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.792631 (E_RNA) where: Base-Base interactions energy: -423.076 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.200 local terms energy: -156.516622 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.691 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -574.538173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.538173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614783 (E_RNA) where: Base-Base interactions energy: -421.818 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.157 local terms energy: -152.639904 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -48.416 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: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -574.356918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.356918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049868 (E_RNA) where: Base-Base interactions energy: -418.784 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.005 local terms energy: -156.261369 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -559.933073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.933073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.178368 (E_RNA) where: Base-Base interactions energy: -415.604 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.133 local terms energy: -144.610331 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -550.852651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.852651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.063440 (E_RNA) where: Base-Base interactions energy: -406.171 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.015 local terms energy: -144.877510 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -46.822 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: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -489.443997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.443997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.175738 (E_RNA) where: Base-Base interactions energy: -362.808 where: short stacking energy: -142.640 Base-Backbone interact. energy: 0.192 local terms energy: -129.559912 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -37.371 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: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -496.356032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.356032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.872945 (E_RNA) where: Base-Base interactions energy: -370.085 where: short stacking energy: -141.985 Base-Backbone interact. energy: -0.290 local terms energy: -126.498227 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -598.428301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.428301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.877103 (E_RNA) where: Base-Base interactions energy: -436.819 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.011 local terms energy: -162.065701 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -609.533809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.533809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.655843 (E_RNA) where: Base-Base interactions energy: -446.326 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.000 local terms energy: -163.329835 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.231 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -580.580135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.580135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.243819 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.001 local terms energy: -155.059416 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -50.851 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: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -578.956756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.956756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.397624 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.003 local terms energy: -159.343069 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -577.562205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.727969 (E_RNA) where: Base-Base interactions energy: -431.358 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.016 local terms energy: -146.353733 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -573.290682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.290682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.622879 (E_RNA) where: Base-Base interactions energy: -418.622 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.867 local terms energy: -154.133950 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.348 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: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -560.011633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.011633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.242260 (E_RNA) where: Base-Base interactions energy: -417.053 where: short stacking energy: -151.736 Base-Backbone interact. energy: 0.404 local terms energy: -143.593934 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -551.223561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.223561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.348119 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.004 local terms energy: -142.074354 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -47.139 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: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -506.581412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.581412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.967742 (E_RNA) where: Base-Base interactions energy: -380.045 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.047 local terms energy: -126.876080 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -41.931 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: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -484.643233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.643233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.318085 (E_RNA) where: Base-Base interactions energy: -361.143 where: short stacking energy: -132.870 Base-Backbone interact. energy: 1.340 local terms energy: -125.515655 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -37.952 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: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -602.576047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.576047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.747069 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.001 local terms energy: -164.723924 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -598.010524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.010524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.191950 (E_RNA) where: Base-Base interactions energy: -440.966 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.047 local terms energy: -157.869252 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -591.785914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.785914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.052831 (E_RNA) where: Base-Base interactions energy: -427.360 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.242 local terms energy: -164.451304 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -583.078655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.078655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.597492 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.028 local terms energy: -155.227364 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -48.561 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -578.591308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.591308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.955165 (E_RNA) where: Base-Base interactions energy: -423.076 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.004 local terms energy: -155.875461 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -48.038 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: 217 Temperature: 1.150000 Total energy: -573.671591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.671591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.805987 (E_RNA) where: Base-Base interactions energy: -411.669 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.002 local terms energy: -162.134781 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.666 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -561.321794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.321794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.785317 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.487 local terms energy: -148.411542 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -50.271 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: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -529.742587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.742587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.455306 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -141.512 Base-Backbone interact. energy: -0.087 local terms energy: -142.475590 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -551.485324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.485324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.756994 (E_RNA) where: Base-Base interactions energy: -416.008 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.027 local terms energy: -136.982486 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -498.838015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.838015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.179030 (E_RNA) where: Base-Base interactions energy: -378.948 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.062 local terms energy: -120.221813 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 0.341 (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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -600.454550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.454550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.633936 (E_RNA) where: Base-Base interactions energy: -436.749 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.005 local terms energy: -163.902215 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -593.272685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.272685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.635089 (E_RNA) where: Base-Base interactions energy: -435.434 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.240 local terms energy: -159.118077 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -586.950780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.950780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.465215 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.013 local terms energy: -167.163094 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -584.812687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.812687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.904761 (E_RNA) where: Base-Base interactions energy: -431.992 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.289 local terms energy: -152.624325 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -584.380898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.380898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.823861 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.122 local terms energy: -162.485299 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -572.771251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.771251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.971059 (E_RNA) where: Base-Base interactions energy: -419.113 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.003 local terms energy: -153.981714 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -548.302506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.302506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.821186 (E_RNA) where: Base-Base interactions energy: -411.153 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.575 local terms energy: -137.093159 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -522.102300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.102300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.562376 (E_RNA) where: Base-Base interactions energy: -386.521 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.057 local terms energy: -135.983893 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -549.070838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.070838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.453063 (E_RNA) where: Base-Base interactions energy: -405.326 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.061 local terms energy: -145.313711 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -500.417436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.417436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.854058 (E_RNA) where: Base-Base interactions energy: -362.346 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.279 local terms energy: -140.229004 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 2.437 (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: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -596.951361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.951361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.428007 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.007 local terms energy: -160.602623 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -592.920911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.180137 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.001 local terms energy: -161.387181 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -47.557 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: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -594.610165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.610165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.895461 (E_RNA) where: Base-Base interactions energy: -433.801 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.568 local terms energy: -160.525880 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.901 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -591.920305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.920305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.172760 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.001 local terms energy: -156.807166 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -52.217 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: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -579.774903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.774903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.343728 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.560 local terms energy: -160.224487 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -50.148 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: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -569.728262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.728262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.765083 (E_RNA) where: Base-Base interactions energy: -416.724 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.409 local terms energy: -153.858173 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -553.397164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.397164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.858936 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.001 local terms energy: -146.351663 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -50.453 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -549.801597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.801597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.508160 (E_RNA) where: Base-Base interactions energy: -399.177 where: short stacking energy: -156.033 Base-Backbone interact. energy: -0.015 local terms energy: -151.315655 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -47.756 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: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -502.959946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.959946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.147010 (E_RNA) where: Base-Base interactions energy: -376.682 where: short stacking energy: -135.286 Base-Backbone interact. energy: -0.070 local terms energy: -127.395684 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -504.607485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.607485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.938047 (E_RNA) where: Base-Base interactions energy: -378.985 where: short stacking energy: -144.112 Base-Backbone interact. energy: -1.146 local terms energy: -125.187048 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -598.551198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.551198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.736707 (E_RNA) where: Base-Base interactions energy: -441.250 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.013 local terms energy: -158.597003 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -598.022992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.022992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.585905 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.003 local terms energy: -164.768764 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -51.399 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: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -595.621963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.621963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.847094 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.002 local terms energy: -161.730164 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -51.254 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -588.079537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.079537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.752632 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.003 local terms energy: -152.967700 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -50.445 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -585.761081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.761081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.972862 (E_RNA) where: Base-Base interactions energy: -436.699 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.004 local terms energy: -149.269956 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -47.133 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: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -576.308411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.308411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.627916 (E_RNA) where: Base-Base interactions energy: -423.119 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.615 local terms energy: -152.894075 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -565.686774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.686774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875185 (E_RNA) where: Base-Base interactions energy: -420.994 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.011 local terms energy: -144.869807 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -47.677 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: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -549.006033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.006033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.462653 (E_RNA) where: Base-Base interactions energy: -405.041 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.059 local terms energy: -144.363138 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -49.336 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: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -489.824847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.824847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.113401 (E_RNA) where: Base-Base interactions energy: -370.607 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.506 local terms energy: -121.112410 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 2.289 (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: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -487.130900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.130900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.315033 (E_RNA) where: Base-Base interactions energy: -356.961 where: short stacking energy: -130.077 Base-Backbone interact. energy: -0.017 local terms energy: -133.381747 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -598.027169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.027169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.310172 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.002 local terms energy: -163.711647 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -598.493579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.493579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.069910 (E_RNA) where: Base-Base interactions energy: -432.479 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.003 local terms energy: -166.587487 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -48.398 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: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -597.287647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.287647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364913 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.164 local terms energy: -172.299447 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -584.192388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.192388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.619238 (E_RNA) where: Base-Base interactions energy: -426.507 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.006 local terms energy: -158.105988 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -579.644598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.644598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.921738 (E_RNA) where: Base-Base interactions energy: -423.647 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.003 local terms energy: -156.272027 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -51.592 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -571.956322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.956322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.979070 (E_RNA) where: Base-Base interactions energy: -416.572 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.004 local terms energy: -155.403172 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -47.943 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: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -578.312989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.312989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.622526 (E_RNA) where: Base-Base interactions energy: -428.221 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.042 local terms energy: -150.360021 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.913 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: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -544.245058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.245058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.079574 (E_RNA) where: Base-Base interactions energy: -392.808 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.286 local terms energy: -152.571725 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -520.320470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.320470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.969167 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.321 local terms energy: -126.735896 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -496.969296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.969296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.367882 (E_RNA) where: Base-Base interactions energy: -376.571 where: short stacking energy: -136.485 Base-Backbone interact. energy: 3.284 local terms energy: -124.080716 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -41.185 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: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -605.969551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.969551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.155363 (E_RNA) where: Base-Base interactions energy: -444.863 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.000 local terms energy: -161.291648 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.311 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -586.275163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.275163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.484286 (E_RNA) where: Base-Base interactions energy: -427.007 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.000 local terms energy: -160.754698 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -596.719363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.719363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.058139 (E_RNA) where: Base-Base interactions energy: -437.725 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.001 local terms energy: -159.331925 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -580.490696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.490696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.807979 (E_RNA) where: Base-Base interactions energy: -423.732 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.001 local terms energy: -157.675518 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -577.924410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.924410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.491621 (E_RNA) where: Base-Base interactions energy: -416.385 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.123 local terms energy: -161.983719 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -563.509225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.509225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.684414 (E_RNA) where: Base-Base interactions energy: -405.079 where: short stacking energy: -152.465 Base-Backbone interact. energy: -0.001 local terms energy: -158.604559 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -47.027 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: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -572.640938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.640938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.046783 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.000 local terms energy: -158.704898 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -560.109898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.109898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.679393 (E_RNA) where: Base-Base interactions energy: -411.874 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.004 local terms energy: -148.801533 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -47.765 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: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -524.166505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.166505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.980500 (E_RNA) where: Base-Base interactions energy: -389.083 where: short stacking energy: -140.956 Base-Backbone interact. energy: 1.406 local terms energy: -137.303131 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -40.477 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: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -485.113900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.113900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.667854 (E_RNA) where: Base-Base interactions energy: -374.961 where: short stacking energy: -140.078 Base-Backbone interact. energy: 0.440 local terms energy: -111.146555 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -42.121 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: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -608.515165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.515165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.880520 (E_RNA) where: Base-Base interactions energy: -441.795 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.042 local terms energy: -168.451072 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -603.425558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.425558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.765911 (E_RNA) where: Base-Base interactions energy: -438.006 where: short stacking energy: -173.681 Base-Backbone interact. energy: -0.238 local terms energy: -165.552503 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -586.199002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.199002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.886196 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.242 local terms energy: -159.403364 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -583.942627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.942627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.079557 (E_RNA) where: Base-Base interactions energy: -426.799 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.001 local terms energy: -157.279621 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -49.540 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: 223 Temperature: 1.100000 Total energy: -570.727845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.727845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.939447 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.004 local terms energy: -157.106361 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -580.227093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.541028 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.026 local terms energy: -156.150802 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -567.105656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.105656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.237970 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.125 local terms energy: -141.761228 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -50.061 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: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -553.493802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.493802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.733952 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.021 local terms energy: -140.825816 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -50.664 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: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -514.977303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.977303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.824045 (E_RNA) where: Base-Base interactions energy: -387.761 where: short stacking energy: -146.230 Base-Backbone interact. energy: 0.091 local terms energy: -128.154064 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -472.305045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.305045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.300068 (E_RNA) where: Base-Base interactions energy: -344.514 where: short stacking energy: -129.052 Base-Backbone interact. energy: -0.302 local terms energy: -128.601990 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.995 (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: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -610.134024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.134024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.569252 (E_RNA) where: Base-Base interactions energy: -437.824 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.001 local terms energy: -172.744200 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -51.696 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: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -592.423027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.423027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.504243 (E_RNA) where: Base-Base interactions energy: -430.511 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.001 local terms energy: -162.005542 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -597.024477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.024477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.352731 (E_RNA) where: Base-Base interactions energy: -433.310 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.009 local terms energy: -164.969517 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -577.744718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.744718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.948025 (E_RNA) where: Base-Base interactions energy: -419.902 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.004 local terms energy: -158.041258 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -45.819 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: 224 Temperature: 1.100000 Total energy: -578.661796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.661796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.850576 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.001 local terms energy: -149.080092 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.947 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: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -572.893435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.133589 (E_RNA) where: Base-Base interactions energy: -417.080 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.007 local terms energy: -162.055902 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -564.625164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.625164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.898378 (E_RNA) where: Base-Base interactions energy: -417.544 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.041 local terms energy: -147.312766 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.552 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: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -560.570992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.570992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.871054 (E_RNA) where: Base-Base interactions energy: -415.091 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.001 local terms energy: -145.778446 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -45.768 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: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -508.231220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.231220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.753539 (E_RNA) where: Base-Base interactions energy: -374.243 where: short stacking energy: -136.423 Base-Backbone interact. energy: 0.557 local terms energy: -135.067701 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -472.798632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.798632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.972271 (E_RNA) where: Base-Base interactions energy: -343.839 where: short stacking energy: -132.987 Base-Backbone interact. energy: 0.262 local terms energy: -130.466087 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -597.634504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.634504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.050580 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.004 local terms energy: -166.901832 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.930 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: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -597.846019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.846019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.214628 (E_RNA) where: Base-Base interactions energy: -433.084 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.004 local terms energy: -165.239147 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -579.394623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.394623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.741325 (E_RNA) where: Base-Base interactions energy: -429.114 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.000 local terms energy: -152.423971 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -581.279974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.279974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.522904 (E_RNA) where: Base-Base interactions energy: -424.822 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.054 local terms energy: -156.646633 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -571.996373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.996373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.146234 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.001 local terms energy: -151.250688 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -46.718 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: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -563.558383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.558383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.754749 (E_RNA) where: Base-Base interactions energy: -416.804 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.002 local terms energy: -146.948292 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -47.590 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: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -558.312679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.312679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.531094 (E_RNA) where: Base-Base interactions energy: -410.192 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.001 local terms energy: -148.337834 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -50.036 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: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -552.930693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.930693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.613713 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.349 local terms energy: -140.047806 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -47.058 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: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -511.470083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.470083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.014508 (E_RNA) where: Base-Base interactions energy: -386.138 where: short stacking energy: -145.544 Base-Backbone interact. energy: -0.935 local terms energy: -124.941219 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -42.180 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -482.818527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.818527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.814112 (E_RNA) where: Base-Base interactions energy: -362.058 where: short stacking energy: -136.726 Base-Backbone interact. energy: 1.027 local terms energy: -125.103021 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -605.044246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.044246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.131530 (E_RNA) where: Base-Base interactions energy: -443.029 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.010 local terms energy: -163.323596 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -601.938292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.938292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.082044 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -173.262 Base-Backbone interact. energy: 1.767 local terms energy: -164.284335 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.855 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: 226 Temperature: 1.000000 Total energy: -588.529392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.529392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.745102 (E_RNA) where: Base-Base interactions energy: -436.113 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.001 local terms energy: -152.631395 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -571.348210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.348210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.684476 (E_RNA) where: Base-Base interactions energy: -427.521 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.158 local terms energy: -146.547534 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.542 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -582.788973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.788973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.976166 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.125 local terms energy: -149.342872 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -19.900 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -561.017198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.017198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.791515 (E_RNA) where: Base-Base interactions energy: -410.850 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.042 local terms energy: -150.899460 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -560.855474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.855474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.130529 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.004 local terms energy: -144.869184 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.553 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: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -549.716619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.716619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293717 (E_RNA) where: Base-Base interactions energy: -409.632 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.002 local terms energy: -141.402888 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -513.850474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.850474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.151647 (E_RNA) where: Base-Base interactions energy: -373.822 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.461 local terms energy: -142.867999 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 3.301 (S_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: 226 Temperature: 1.350000 Total energy: -509.921588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.921588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.616299 (E_RNA) where: Base-Base interactions energy: -377.717 where: short stacking energy: -142.177 Base-Backbone interact. energy: 0.637 local terms energy: -134.480676 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -601.658674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.658674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.815331 (E_RNA) where: Base-Base interactions energy: -442.785 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.041 local terms energy: -158.988635 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -51.497 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: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -596.306387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.306387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.585242 (E_RNA) where: Base-Base interactions energy: -435.107 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.002 local terms energy: -161.476483 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -585.679552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.679552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.812288 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.123 local terms energy: -156.920255 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -47.485 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: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -595.938433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.938433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.304342 (E_RNA) where: Base-Base interactions energy: -440.087 where: short stacking energy: -172.723 Base-Backbone interact. energy: -0.244 local terms energy: -155.973177 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.451 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: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -573.212977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.212977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.749804 (E_RNA) where: Base-Base interactions energy: -416.248 where: short stacking energy: -163.431 Base-Backbone interact. energy: 0.361 local terms energy: -158.110853 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -551.202534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.202534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.730637 (E_RNA) where: Base-Base interactions energy: -408.654 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.007 local terms energy: -143.355433 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -554.339391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.339391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.002862 (E_RNA) where: Base-Base interactions energy: -408.645 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.312 local terms energy: -146.045176 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -508.716259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.716259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.227542 (E_RNA) where: Base-Base interactions energy: -374.386 where: short stacking energy: -134.094 Base-Backbone interact. energy: 3.035 local terms energy: -137.876448 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -39.232 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: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -543.682555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.682555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.397882 (E_RNA) where: Base-Base interactions energy: -403.089 where: short stacking energy: -151.516 Base-Backbone interact. energy: 0.901 local terms energy: -142.209903 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -49.054 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -509.773750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.773750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.456345 (E_RNA) where: Base-Base interactions energy: -372.622 where: short stacking energy: -144.727 Base-Backbone interact. energy: 0.598 local terms energy: -138.577575 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -595.962125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.962125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.160413 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.136 local terms energy: -164.762302 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -599.654300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.654300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.852732 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.000 local terms energy: -162.927006 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -593.448106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.448106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.918451 (E_RNA) where: Base-Base interactions energy: -430.119 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.001 local terms energy: -163.798802 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -583.466502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.466502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632689 (E_RNA) where: Base-Base interactions energy: -433.194 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.000 local terms energy: -150.438832 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -48.899 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: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -585.235932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.235932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.315943 (E_RNA) where: Base-Base interactions energy: -436.374 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.001 local terms energy: -149.893436 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -570.396725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.396725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.769338 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.003 local terms energy: -154.226242 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.615 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -563.130761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.130761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.280763 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.001 local terms energy: -138.552927 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -513.549909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.549909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.989048 (E_RNA) where: Base-Base interactions energy: -393.189 where: short stacking energy: -146.651 Base-Backbone interact. energy: 1.306 local terms energy: -122.105636 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -36.679 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: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -508.880070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.880070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.740313 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.058 local terms energy: -130.523321 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -537.341898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.341898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.760523 (E_RNA) where: Base-Base interactions energy: -397.173 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.178 local terms energy: -140.409180 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -45.602 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: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -606.754809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.754809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.077283 (E_RNA) where: Base-Base interactions energy: -445.417 where: short stacking energy: -171.144 Base-Backbone interact. energy: 0.883 local terms energy: -162.543350 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -590.844949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.844949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.280499 (E_RNA) where: Base-Base interactions energy: -425.450 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.002 local terms energy: -165.827975 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -593.624345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.624345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.025436 (E_RNA) where: Base-Base interactions energy: -428.997 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.579 local terms energy: -164.449295 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -51.018 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -579.098459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.098459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.485986 (E_RNA) where: Base-Base interactions energy: -427.898 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.001 local terms energy: -151.586792 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.804 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: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -574.965635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.965635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.447546 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.001 local terms energy: -152.242403 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.482 (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: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -571.253151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.253151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.621508 (E_RNA) where: Base-Base interactions energy: -415.997 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.545 local terms energy: -155.079201 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -51.177 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -570.634820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.634820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.134273 (E_RNA) where: Base-Base interactions energy: -432.665 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.001 local terms energy: -138.468985 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -48.981 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: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -506.709989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.709989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.348066 (E_RNA) where: Base-Base interactions energy: -384.208 where: short stacking energy: -146.510 Base-Backbone interact. energy: 1.609 local terms energy: -125.377423 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -488.626507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.626507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.357461 (E_RNA) where: Base-Base interactions energy: -365.474 where: short stacking energy: -135.090 Base-Backbone interact. energy: -0.180 local terms energy: -128.329915 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.627 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -523.668730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.668730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.522009 (E_RNA) where: Base-Base interactions energy: -399.754 where: short stacking energy: -152.460 Base-Backbone interact. energy: -0.012 local terms energy: -124.756106 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -48.186 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: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -598.197890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.197890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.417146 (E_RNA) where: Base-Base interactions energy: -427.899 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.003 local terms energy: -170.514500 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -597.418572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.418572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.708028 (E_RNA) where: Base-Base interactions energy: -433.487 where: short stacking energy: -170.058 Base-Backbone interact. energy: -0.005 local terms energy: -164.551081 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -587.114494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.114494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.432231 (E_RNA) where: Base-Base interactions energy: -439.201 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.001 local terms energy: -148.229911 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -592.313496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.313496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.574557 (E_RNA) where: Base-Base interactions energy: -426.816 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.788 local terms energy: -165.002948 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -576.838127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.838127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.963630 (E_RNA) where: Base-Base interactions energy: -421.020 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.027 local terms energy: -155.915911 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.709 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: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -571.712595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.712595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.036233 (E_RNA) where: Base-Base interactions energy: -420.898 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.042 local terms energy: -152.746418 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -565.966548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.966548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.384294 (E_RNA) where: Base-Base interactions energy: -414.198 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.212 local terms energy: -151.974708 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -521.276336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.276336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.830705 (E_RNA) where: Base-Base interactions energy: -386.694 where: short stacking energy: -138.191 Base-Backbone interact. energy: 0.736 local terms energy: -135.872193 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -38.907 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: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -541.566796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.566796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.796549 (E_RNA) where: Base-Base interactions energy: -405.246 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.004 local terms energy: -137.770574 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -520.428390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.428390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.950111 (E_RNA) where: Base-Base interactions energy: -393.754 where: short stacking energy: -141.385 Base-Backbone interact. energy: -0.031 local terms energy: -128.924182 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -601.628637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.628637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.822379 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.004 local terms energy: -169.607611 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -49.615 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: 231 Temperature: 0.950000 Total energy: -599.528392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.528392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.782471 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.239 local terms energy: -164.078917 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -587.722853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.722853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.893166 (E_RNA) where: Base-Base interactions energy: -428.571 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.001 local terms energy: -159.321006 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -584.088840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.088840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.395371 (E_RNA) where: Base-Base interactions energy: -414.953 where: short stacking energy: -162.847 Base-Backbone interact. energy: 1.360 local terms energy: -170.801780 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -51.231 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: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -572.392692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.652973 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.160 local terms energy: -147.203240 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -574.656825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.656825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.858994 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.002 local terms energy: -147.162798 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -51.767 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: 231 Temperature: 1.200000 Total energy: -569.157378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.327353 (E_RNA) where: Base-Base interactions energy: -417.460 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.124 local terms energy: -151.742822 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -49.342 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: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -537.283895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.283895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.589480 (E_RNA) where: Base-Base interactions energy: -404.090 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.125 local terms energy: -134.043751 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -501.242648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.242648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.881401 (E_RNA) where: Base-Base interactions energy: -373.698 where: short stacking energy: -135.944 Base-Backbone interact. energy: 0.741 local terms energy: -128.924074 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -41.215 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: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -528.817694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.817694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.182766 (E_RNA) where: Base-Base interactions energy: -386.407 where: short stacking energy: -142.879 Base-Backbone interact. energy: 1.786 local terms energy: -144.561886 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -48.965 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: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -601.294955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.294955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.598341 (E_RNA) where: Base-Base interactions energy: -439.243 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.242 local terms energy: -162.112552 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -47.661 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: 232 Temperature: 0.950000 Total energy: -594.898431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.898431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.047687 (E_RNA) where: Base-Base interactions energy: -443.727 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.007 local terms energy: -151.313090 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -49.704 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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -593.082464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.082464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337660 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.000 local terms energy: -163.735516 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -47.387 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: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -576.574775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.574775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.822041 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.061 local terms energy: -151.610698 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -51.787 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: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -576.798295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.798295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076256 (E_RNA) where: Base-Base interactions energy: -418.508 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.329 local terms energy: -158.238801 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -572.512498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.512498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.732541 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.001 local terms energy: -148.347663 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -568.370003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.370003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.896696 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.000 local terms energy: -144.320562 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -47.415 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: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -543.144540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.144540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.825751 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.042 local terms energy: -142.518488 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -47.514 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: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -546.741759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.741759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.979288 (E_RNA) where: Base-Base interactions energy: -400.476 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.002 local terms energy: -146.501575 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -46.597 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -492.001908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.001908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.858733 (E_RNA) where: Base-Base interactions energy: -371.060 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.457 local terms energy: -121.342367 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -40.437 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: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -598.085770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.085770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.421036 (E_RNA) where: Base-Base interactions energy: -430.567 where: short stacking energy: -174.317 Base-Backbone interact. energy: -1.313 local terms energy: -166.541617 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -48.977 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -600.205168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.205168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.633473 (E_RNA) where: Base-Base interactions energy: -435.822 where: short stacking energy: -171.504 Base-Backbone interact. energy: -0.157 local terms energy: -164.654374 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -52.226 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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -592.298170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.298170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.820993 (E_RNA) where: Base-Base interactions energy: -424.700 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.006 local terms energy: -168.114764 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -581.268770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.268770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.602169 (E_RNA) where: Base-Base interactions energy: -425.772 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.045 local terms energy: -155.785782 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.550 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -574.136047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.136047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.182209 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.006 local terms energy: -153.852086 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -568.306945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.306945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.640293 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.123 local terms energy: -139.197828 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -47.614 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: 233 Temperature: 1.200000 Total energy: -562.640237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.640237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.842483 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.734 local terms energy: -152.285033 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -50.258 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -548.261084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.261084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.591244 (E_RNA) where: Base-Base interactions energy: -402.601 where: short stacking energy: -157.148 Base-Backbone interact. energy: 1.041 local terms energy: -147.031295 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.820 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: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -552.212249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.212249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.846812 (E_RNA) where: Base-Base interactions energy: -411.905 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.006 local terms energy: -140.936040 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -47.782 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: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -508.618716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.618716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.313223 (E_RNA) where: Base-Base interactions energy: -384.937 where: short stacking energy: -142.795 Base-Backbone interact. energy: 2.017 local terms energy: -126.393147 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -606.783490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.783490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.976038 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.280 local terms energy: -170.733418 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.569 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: 234 Temperature: 0.950000 Total energy: -599.831901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.831901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.987576 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.000 local terms energy: -161.948382 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -589.061065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.061065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.433835 (E_RNA) where: Base-Base interactions energy: -428.802 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.281 local terms energy: -160.350513 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -579.060948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.060948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.570080 (E_RNA) where: Base-Base interactions energy: -416.299 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.018 local terms energy: -163.669553 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -581.393148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.393148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.702579 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.000 local terms energy: -159.026603 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -565.856527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.856527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.158539 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.010 local terms energy: -142.339585 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -48.159 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: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -566.754496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.754496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472014 (E_RNA) where: Base-Base interactions energy: -414.846 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.030 local terms energy: -152.596007 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -52.197 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: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -548.926625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.926625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.559536 (E_RNA) where: Base-Base interactions energy: -403.203 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.003 local terms energy: -146.353911 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -46.922 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -575.679169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.679169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.597764 (E_RNA) where: Base-Base interactions energy: -421.745 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.004 local terms energy: -154.849251 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.666 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: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -499.212519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.212519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.456618 (E_RNA) where: Base-Base interactions energy: -376.446 where: short stacking energy: -138.946 Base-Backbone interact. energy: 0.694 local terms energy: -124.705070 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -602.508552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.508552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.143170 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.002 local terms energy: -164.819290 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.760 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: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -598.169425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.169425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.309309 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.002 local terms energy: -167.467442 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -50.744 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -591.035971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.035971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.320699 (E_RNA) where: Base-Base interactions energy: -436.724 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.009 local terms energy: -154.588146 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -50.117 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: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -587.213219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.213219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643802 (E_RNA) where: Base-Base interactions energy: -429.231 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.000 local terms energy: -158.412689 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -47.957 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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -580.707892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.707892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.162211 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.577 local terms energy: -154.162516 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.454 (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: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -573.907404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.599699 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.291 local terms energy: -162.473018 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -560.157635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.157635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.472523 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.239 local terms energy: -144.213468 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -47.169 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: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -562.433181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.433181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686638 (E_RNA) where: Base-Base interactions energy: -425.432 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.242 local terms energy: -137.012955 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -48.241 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -538.639767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.639767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.070717 (E_RNA) where: Base-Base interactions energy: -403.589 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.007 local terms energy: -136.227887 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -491.248051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.248051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.292692 (E_RNA) where: Base-Base interactions energy: -367.586 where: short stacking energy: -140.729 Base-Backbone interact. energy: -0.322 local terms energy: -124.383916 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -608.549540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.549540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.648137 (E_RNA) where: Base-Base interactions energy: -445.003 where: short stacking energy: -173.848 Base-Backbone interact. energy: -0.001 local terms energy: -163.644492 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.326 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: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -598.244968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.244968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.386819 (E_RNA) where: Base-Base interactions energy: -432.485 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.001 local terms energy: -165.901758 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.794 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: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -594.519630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.519630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.327639 (E_RNA) where: Base-Base interactions energy: -439.914 where: short stacking energy: -176.474 Base-Backbone interact. energy: -0.024 local terms energy: -155.389109 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -51.588 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: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -571.724617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.724617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.074659 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.008 local terms energy: -151.776799 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -579.143918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.469271 (E_RNA) where: Base-Base interactions energy: -422.915 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.000 local terms energy: -157.654258 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -576.579492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.579492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.192418 (E_RNA) where: Base-Base interactions energy: -420.075 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.000 local terms energy: -157.116887 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -571.390869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.390869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.677681 (E_RNA) where: Base-Base interactions energy: -417.225 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.064 local terms energy: -154.523904 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -546.917364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.917364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.564835 (E_RNA) where: Base-Base interactions energy: -403.344 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.297 local terms energy: -143.923650 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -46.073 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: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -544.498155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.498155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.827746 (E_RNA) where: Base-Base interactions energy: -402.550 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.003 local terms energy: -142.274106 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -47.463 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -498.214294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.214294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.776233 (E_RNA) where: Base-Base interactions energy: -372.795 where: short stacking energy: -145.747 Base-Backbone interact. energy: -0.389 local terms energy: -127.592665 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -602.787627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.787627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.237260 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.002 local terms energy: -160.727230 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -596.624193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.624193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.242133 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.475 local terms energy: -167.724151 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -591.463340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.463340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.671299 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.001 local terms energy: -149.911551 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -51.342 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: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -583.555487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.555487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.158949 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.004 local terms energy: -161.505904 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -576.474004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.474004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.625745 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.001 local terms energy: -149.620100 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.311 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: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -578.570048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.570048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.745388 (E_RNA) where: Base-Base interactions energy: -422.851 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.030 local terms energy: -155.864511 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -48.391 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: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -554.901209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.901209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.038612 (E_RNA) where: Base-Base interactions energy: -413.334 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.004 local terms energy: -141.700711 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -47.637 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: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -556.646173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.646173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.160560 (E_RNA) where: Base-Base interactions energy: -412.364 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.015 local terms energy: -144.780725 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -47.067 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: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -544.768503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.768503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.900351 (E_RNA) where: Base-Base interactions energy: -413.750 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.019 local terms energy: -131.130631 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -47.029 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -496.218336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.218336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.214957 (E_RNA) where: Base-Base interactions energy: -375.089 where: short stacking energy: -134.998 Base-Backbone interact. energy: 2.676 local terms energy: -127.801904 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -604.915182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.915182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.945117 (E_RNA) where: Base-Base interactions energy: -436.777 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.004 local terms energy: -168.163826 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -49.279 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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -600.405679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.405679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.590628 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.000 local terms energy: -168.730122 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.674 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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -593.248411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.248411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.447232 (E_RNA) where: Base-Base interactions energy: -440.551 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.045 local terms energy: -154.362833 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -581.851586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.851586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.017959 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.043 local terms energy: -148.547577 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -50.862 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: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -576.452771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.655067 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.001 local terms energy: -151.794591 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -48.433 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: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -566.270245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.270245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.018817 (E_RNA) where: Base-Base interactions energy: -412.777 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.005 local terms energy: -154.236853 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -48.706 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: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -554.920081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.920081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.577220 (E_RNA) where: Base-Base interactions energy: -407.390 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.013 local terms energy: -148.174168 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -551.901276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.901276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.514606 (E_RNA) where: Base-Base interactions energy: -408.932 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.042 local terms energy: -143.540305 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.707 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: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -550.650103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.650103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.778132 (E_RNA) where: Base-Base interactions energy: -411.412 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.001 local terms energy: -139.364765 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -47.423 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -480.946379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.946379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.954137 (E_RNA) where: Base-Base interactions energy: -355.538 where: short stacking energy: -127.633 Base-Backbone interact. energy: 0.811 local terms energy: -127.227957 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -601.195953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.195953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.279468 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.157 local terms energy: -165.441107 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -597.207122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.207122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.685572 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.001 local terms energy: -159.411598 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -51.779 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: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -589.098275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.098275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.430836 (E_RNA) where: Base-Base interactions energy: -429.348 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.004 local terms energy: -160.108613 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -571.694252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.694252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166446 (E_RNA) where: Base-Base interactions energy: -422.853 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.042 local terms energy: -149.271643 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -47.527 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: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -583.092545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.092545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.390324 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.030 local terms energy: -153.677518 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.025 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: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -573.086613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.086613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.390004 (E_RNA) where: Base-Base interactions energy: -417.632 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.002 local terms energy: -155.755886 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -573.488892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.825923 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.001 local terms energy: -150.989930 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -49.445 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: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -547.741836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.741836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917857 (E_RNA) where: Base-Base interactions energy: -406.332 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.002 local terms energy: -141.584430 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -47.312 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -553.529783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.529783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.679616 (E_RNA) where: Base-Base interactions energy: -409.423 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.008 local terms energy: -144.248751 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.251 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -497.433141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.433141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.761464 (E_RNA) where: Base-Base interactions energy: -377.670 where: short stacking energy: -146.985 Base-Backbone interact. energy: 2.670 local terms energy: -122.761407 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -37.523 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: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -606.600815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.600815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.865734 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.001 local terms energy: -177.799997 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -49.450 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: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -599.181738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.181738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.298768 (E_RNA) where: Base-Base interactions energy: -443.266 where: short stacking energy: -176.080 Base-Backbone interact. energy: -0.001 local terms energy: -156.032060 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -587.330744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.330744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.393151 (E_RNA) where: Base-Base interactions energy: -425.597 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.005 local terms energy: -161.791784 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.368 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: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -577.843413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.843413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005122 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.005 local terms energy: -160.210270 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -572.418032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.418032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636168 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.012 local terms energy: -153.313915 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -49.325 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: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -569.797378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.797378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.234965 (E_RNA) where: Base-Base interactions energy: -412.564 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.245 local terms energy: -157.767247 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -585.437332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.437332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058034 (E_RNA) where: Base-Base interactions energy: -426.100 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.001 local terms energy: -160.806862 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -549.487651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.487651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.797871 (E_RNA) where: Base-Base interactions energy: -403.374 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.014 local terms energy: -146.409871 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -49.226 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: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -557.544403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.199281 (E_RNA) where: Base-Base interactions energy: -403.096 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.042 local terms energy: -155.061064 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -499.661344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.661344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.215381 (E_RNA) where: Base-Base interactions energy: -371.681 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.279 local terms energy: -128.254928 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -37.310 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: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -607.511909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.511909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.653178 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -174.843 Base-Backbone interact. energy: -0.051 local terms energy: -166.533966 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -51.127 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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -602.872187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.872187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.071049 (E_RNA) where: Base-Base interactions energy: -439.227 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.045 local terms energy: -163.799560 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.061 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: 241 Temperature: 1.000000 Total energy: -588.998874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.998874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.431210 (E_RNA) where: Base-Base interactions energy: -437.939 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.003 local terms energy: -151.772800 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -585.267703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.267703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.932323 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.057 local terms energy: -149.572704 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -46.253 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: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -579.999591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.999591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.015315 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.004 local terms energy: -161.268723 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -567.779183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.779183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.106116 (E_RNA) where: Base-Base interactions energy: -413.640 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.044 local terms energy: -154.421483 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -47.624 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: 241 Temperature: 1.200000 Total energy: -567.155432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.155432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.613012 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.247 local terms energy: -145.883468 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -557.385032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.385032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.791888 (E_RNA) where: Base-Base interactions energy: -412.366 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.001 local terms energy: -145.508722 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -550.009184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.009184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.139603 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.010 local terms energy: -144.567451 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -48.084 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -498.478972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.478972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.486334 (E_RNA) where: Base-Base interactions energy: -360.929 where: short stacking energy: -136.851 Base-Backbone interact. energy: 0.873 local terms energy: -141.489592 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -598.464946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.464946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.081331 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -167.820 Base-Backbone interact. energy: 0.335 local terms energy: -168.409698 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -50.876 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: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -589.273523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.273523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.474624 (E_RNA) where: Base-Base interactions energy: -431.438 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.000 local terms energy: -158.035960 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -46.735 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: 242 Temperature: 1.000000 Total energy: -587.339080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.339080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.692370 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.002 local terms energy: -155.564951 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -50.256 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -584.302000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.302000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.689193 (E_RNA) where: Base-Base interactions energy: -433.091 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.004 local terms energy: -151.593657 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -48.007 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: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -580.576329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.576329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.172746 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.001 local terms energy: -164.765507 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -576.513332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.513332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.261490 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -167.089 Base-Backbone interact. energy: 0.020 local terms energy: -152.849274 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -563.117127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.117127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.505605 (E_RNA) where: Base-Base interactions energy: -420.253 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.009 local terms energy: -145.916474 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -560.310818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.310818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.833098 (E_RNA) where: Base-Base interactions energy: -413.261 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.575 local terms energy: -146.997794 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -557.312063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.312063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.758179 (E_RNA) where: Base-Base interactions energy: -407.277 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.003 local terms energy: -150.478649 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -48.703 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -486.339375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.339375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.920564 (E_RNA) where: Base-Base interactions energy: -363.877 where: short stacking energy: -137.242 Base-Backbone interact. energy: -0.629 local terms energy: -125.160236 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 2.581 (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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -601.618049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.618049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.720745 (E_RNA) where: Base-Base interactions energy: -431.688 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.484 local terms energy: -169.548761 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -593.230257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.230257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.611526 (E_RNA) where: Base-Base interactions energy: -434.202 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.374 local terms energy: -159.035299 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -51.426 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: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -575.786753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.786753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.960394 (E_RNA) where: Base-Base interactions energy: -430.468 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.022 local terms energy: -145.469808 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -45.750 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: 243 Temperature: 1.050000 Total energy: -586.674239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.023846 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.006 local terms energy: -157.633319 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -52.245 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -587.449625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.449625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766139 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.004 local terms energy: -159.512946 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -576.235702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.235702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959548 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.576 local terms energy: -153.330211 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -49.822 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -571.251599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.251599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.354554 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.035 local terms energy: -139.920669 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -48.063 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: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -547.299177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.299177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.914060 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.227 local terms energy: -144.421712 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -47.139 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -551.416797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.416797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.035330 (E_RNA) where: Base-Base interactions energy: -410.036 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.007 local terms energy: -141.992525 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -49.208 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: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -486.910401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.910401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.395021 (E_RNA) where: Base-Base interactions energy: -367.934 where: short stacking energy: -131.775 Base-Backbone interact. energy: 1.511 local terms energy: -120.972407 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -36.628 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -610.077986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.077986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.371940 (E_RNA) where: Base-Base interactions energy: -442.860 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.076 local terms energy: -167.436542 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -50.158 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: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -602.895491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.895491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.530622 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.001 local terms energy: -169.299287 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -52.399 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: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -585.944584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.944584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.343620 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.014 local terms energy: -156.809561 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -578.067363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.067363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.547075 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.000 local terms energy: -147.126600 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -574.018807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.018807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.276236 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.004 local terms energy: -157.434465 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -48.916 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: 244 Temperature: 1.150000 Total energy: -561.467384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.467384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.824026 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.083 local terms energy: -147.116567 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.357 (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: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -568.183683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.183683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.934376 (E_RNA) where: Base-Base interactions energy: -415.371 where: short stacking energy: -170.437 Base-Backbone interact. energy: -0.002 local terms energy: -153.561599 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -47.580 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: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -548.381899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.381899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.075932 (E_RNA) where: Base-Base interactions energy: -410.873 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.010 local terms energy: -138.192962 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -545.712381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.712381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.279460 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.001 local terms energy: -135.964906 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -47.682 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: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -477.472644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.472644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.939808 (E_RNA) where: Base-Base interactions energy: -348.950 where: short stacking energy: -128.431 Base-Backbone interact. energy: 5.544 local terms energy: -134.695371 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -604.750943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.750943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.939958 (E_RNA) where: Base-Base interactions energy: -443.228 where: short stacking energy: -174.372 Base-Backbone interact. energy: -0.002 local terms energy: -161.709801 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -50.123 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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -602.817884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.817884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.403686 (E_RNA) where: Base-Base interactions energy: -439.221 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.001 local terms energy: -164.181402 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -53.251 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -592.835705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.835705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.165434 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.002 local terms energy: -161.664069 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -46.545 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -585.905334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.230741 (E_RNA) where: Base-Base interactions energy: -428.978 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.123 local terms energy: -157.129544 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -556.737052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.737052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.159812 (E_RNA) where: Base-Base interactions energy: -408.303 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.480 local terms energy: -152.376340 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 4.423 (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: 245 Temperature: 1.150000 Total energy: -568.239963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.239963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.374722 (E_RNA) where: Base-Base interactions energy: -424.785 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.279 local terms energy: -143.311428 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -46.691 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: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -552.230396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.230396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.444782 (E_RNA) where: Base-Base interactions energy: -407.418 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.002 local terms energy: -145.024508 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -46.699 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: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -548.151521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.151521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.464247 (E_RNA) where: Base-Base interactions energy: -400.814 where: short stacking energy: -149.275 Base-Backbone interact. energy: -0.074 local terms energy: -148.575936 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 1.313 (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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -549.040998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.040998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.360932 (E_RNA) where: Base-Base interactions energy: -407.283 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.479 local terms energy: -141.599116 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -47.469 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: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -482.933173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.933173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.866290 (E_RNA) where: Base-Base interactions energy: -358.620 where: short stacking energy: -131.590 Base-Backbone interact. energy: -0.229 local terms energy: -126.017670 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -608.903904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.903904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.165220 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.298 local terms energy: -170.161840 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -51.472 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: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -601.578484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.578484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.021226 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.001 local terms energy: -171.816952 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -51.591 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: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -591.995789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.995789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.203881 (E_RNA) where: Base-Base interactions energy: -429.154 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.124 local terms energy: -162.926340 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -52.244 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: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -582.530804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.530804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724490 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.001 local terms energy: -154.900217 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -580.170636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.170636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.403318 (E_RNA) where: Base-Base interactions energy: -422.731 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.001 local terms energy: -157.671647 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -51.649 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: 246 Temperature: 1.150000 Total energy: -568.228861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.228861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.646828 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.007 local terms energy: -144.265407 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -49.319 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -560.720047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.720047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.186586 (E_RNA) where: Base-Base interactions energy: -407.920 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.050 local terms energy: -153.217261 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -550.650494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.650494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.807176 (E_RNA) where: Base-Base interactions energy: -409.648 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.021 local terms energy: -141.137917 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -44.256 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: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -556.632026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.632026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.762059 (E_RNA) where: Base-Base interactions energy: -407.930 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.374 local terms energy: -155.523413 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -476.079159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.079159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.813633 (E_RNA) where: Base-Base interactions energy: -362.081 where: short stacking energy: -123.954 Base-Backbone interact. energy: -0.207 local terms energy: -114.525206 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -33.319 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: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -606.188046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.188046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.546450 (E_RNA) where: Base-Base interactions energy: -437.387 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.010 local terms energy: -169.149218 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -51.508 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: 247 Temperature: 0.950000 Total energy: -600.454847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.454847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.506337 (E_RNA) where: Base-Base interactions energy: -443.458 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.001 local terms energy: -157.047219 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -595.125992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.125992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.587565 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.000 local terms energy: -161.759355 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -585.353018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.353018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.443785 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.001 local terms energy: -153.985010 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -587.081965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.081965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.368675 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.077 local terms energy: -154.484887 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -52.075 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -563.067329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.067329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.975515 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.002 local terms energy: -145.927759 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -48.450 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: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -566.630456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.630456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.865658 (E_RNA) where: Base-Base interactions energy: -413.585 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.635 local terms energy: -152.645940 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -50.640 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: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -563.427538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.182668 (E_RNA) where: Base-Base interactions energy: -413.142 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.456 local terms energy: -150.914670 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -544.691034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.691034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.863192 (E_RNA) where: Base-Base interactions energy: -402.699 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.300 local terms energy: -141.864280 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -47.261 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: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -474.966869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.966869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.986420 (E_RNA) where: Base-Base interactions energy: -366.298 where: short stacking energy: -134.523 Base-Backbone interact. energy: 4.071 local terms energy: -113.759037 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -598.036311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.129511 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.004 local terms energy: -158.900285 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.753 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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -597.251803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.251803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.669128 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.001 local terms energy: -163.899088 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -52.233 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: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -587.950377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.950377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096523 (E_RNA) where: Base-Base interactions energy: -432.328 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.023 local terms energy: -155.746128 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -586.118425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.118425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.202386 (E_RNA) where: Base-Base interactions energy: -424.842 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.002 local terms energy: -161.359281 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -49.448 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: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -570.459578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.459578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.748468 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.287 local terms energy: -146.728015 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.289 (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: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -570.414275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.577221 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.002 local terms energy: -138.014210 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -561.761589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.761589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.140297 (E_RNA) where: Base-Base interactions energy: -411.445 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.745 local terms energy: -150.664686 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -555.287029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.287029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.092445 (E_RNA) where: Base-Base interactions energy: -409.040 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.291 local terms energy: -146.762261 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.849 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: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -543.367555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.367555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.813758 (E_RNA) where: Base-Base interactions energy: -410.797 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.610 local terms energy: -132.407248 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -48.406 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: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -460.605666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.605666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.896995 (E_RNA) where: Base-Base interactions energy: -347.293 where: short stacking energy: -127.863 Base-Backbone interact. energy: 1.806 local terms energy: -117.409943 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -34.176 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: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -600.916796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.916796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.035405 (E_RNA) where: Base-Base interactions energy: -440.163 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.290 local terms energy: -160.582530 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -48.026 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -595.132211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.410583 (E_RNA) where: Base-Base interactions energy: -433.179 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.031 local terms energy: -162.200055 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.275 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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -589.451477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.451477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865520 (E_RNA) where: Base-Base interactions energy: -434.612 where: short stacking energy: -172.900 Base-Backbone interact. energy: -0.001 local terms energy: -155.252352 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -48.476 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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -581.098783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.098783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.717192 (E_RNA) where: Base-Base interactions energy: -426.498 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.002 local terms energy: -155.217303 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -572.039603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.039603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.272049 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.282 local terms energy: -142.869188 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.473 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: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -563.561745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.561745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.223285 (E_RNA) where: Base-Base interactions energy: -425.022 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.042 local terms energy: -139.554280 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -571.966001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.405747 (E_RNA) where: Base-Base interactions energy: -414.766 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.460 local terms energy: -157.179254 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -52.020 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: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -551.035353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.035353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.231835 (E_RNA) where: Base-Base interactions energy: -407.148 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.001 local terms energy: -144.721017 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -556.144041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.144041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.801952 (E_RNA) where: Base-Base interactions energy: -404.731 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.018 local terms energy: -152.052750 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -48.996 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: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -473.121438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.121438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.816394 (E_RNA) where: Base-Base interactions energy: -356.291 where: short stacking energy: -138.422 Base-Backbone interact. energy: 0.326 local terms energy: -118.851933 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -605.508352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.508352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.690126 (E_RNA) where: Base-Base interactions energy: -440.239 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.041 local terms energy: -165.409974 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -48.030 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: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -603.335911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.335911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.453559 (E_RNA) where: Base-Base interactions energy: -440.623 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.015 local terms energy: -162.815715 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -48.578 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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -595.360972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.360972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.512449 (E_RNA) where: Base-Base interactions energy: -429.870 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.122 local terms energy: -165.520560 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -49.875 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: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -580.747335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029443 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.042 local terms energy: -148.255942 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -570.984027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.433747 (E_RNA) where: Base-Base interactions energy: -422.725 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.027 local terms energy: -148.680908 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -48.112 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: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -565.943854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.943854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.324927 (E_RNA) where: Base-Base interactions energy: -422.038 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.164 local terms energy: -144.505750 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -575.878892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.878892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.067758 (E_RNA) where: Base-Base interactions energy: -420.464 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.003 local terms energy: -155.600191 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -543.154314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.154314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.220130 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -146.986 Base-Backbone interact. energy: -0.004 local terms energy: -146.563176 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -493.123188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.123188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.036691 (E_RNA) where: Base-Base interactions energy: -361.289 where: short stacking energy: -138.828 Base-Backbone interact. energy: 0.900 local terms energy: -135.710338 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -553.289648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.289648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.788629 (E_RNA) where: Base-Base interactions energy: -415.361 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.454 local terms energy: -137.974484 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -47.237 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: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -602.835869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.835869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.885772 (E_RNA) where: Base-Base interactions energy: -440.937 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.271 local terms energy: -161.677370 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -48.071 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: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -599.720261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.720261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.801700 (E_RNA) where: Base-Base interactions energy: -443.146 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.002 local terms energy: -156.653976 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -591.788360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.788360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.904848 (E_RNA) where: Base-Base interactions energy: -424.674 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.001 local terms energy: -167.229568 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -50.344 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -577.250362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.250362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.323363 (E_RNA) where: Base-Base interactions energy: -427.538 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.082 local terms energy: -149.702786 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -568.612481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.812705 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.001 local terms energy: -151.898630 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.474 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: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -589.843281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.843281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.617312 (E_RNA) where: Base-Base interactions energy: -427.690 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.001 local terms energy: -162.926755 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -556.677660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.677660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.864254 (E_RNA) where: Base-Base interactions energy: -421.349 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.170 local terms energy: -135.344836 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -43.860 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: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -543.607280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.607280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.903005 (E_RNA) where: Base-Base interactions energy: -396.345 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.042 local terms energy: -147.854488 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.296 (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: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -492.385984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.385984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.610069 (E_RNA) where: Base-Base interactions energy: -365.620 where: short stacking energy: -136.687 Base-Backbone interact. energy: -1.363 local terms energy: -127.626941 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 2.224 (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: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -544.534030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.534030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.413772 (E_RNA) where: Base-Base interactions energy: -406.972 where: short stacking energy: -155.718 Base-Backbone interact. energy: -0.044 local terms energy: -138.397461 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -47.342 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: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -602.774255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.046168 (E_RNA) where: Base-Base interactions energy: -440.141 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.001 local terms energy: -162.904873 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -589.574434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.574434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.789517 (E_RNA) where: Base-Base interactions energy: -432.129 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.041 local terms energy: -157.619680 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.333 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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -594.523911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.523911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.748420 (E_RNA) where: Base-Base interactions energy: -437.126 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.002 local terms energy: -157.620522 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -50.687 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: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -580.451438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.451438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.725925 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.236 local terms energy: -155.675841 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -49.731 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: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -594.395085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.395085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.678724 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.000 local terms energy: -162.540710 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.867 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: 252 Temperature: 1.150000 Total energy: -571.836514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.836514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.880473 (E_RNA) where: Base-Base interactions energy: -417.211 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.048 local terms energy: -154.621592 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -47.112 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: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -558.874538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.874538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.994875 (E_RNA) where: Base-Base interactions energy: -407.440 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.027 local terms energy: -151.599099 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -551.709312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.709312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.468469 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.727 local terms energy: -142.335664 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -559.753033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.753033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.825924 (E_RNA) where: Base-Base interactions energy: -411.968 where: short stacking energy: -153.472 Base-Backbone interact. energy: -0.214 local terms energy: -147.643819 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -48.316 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: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -482.613685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.613685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.581676 (E_RNA) where: Base-Base interactions energy: -356.687 where: short stacking energy: -132.908 Base-Backbone interact. energy: 1.430 local terms energy: -128.323991 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -606.798499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.798499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.928700 (E_RNA) where: Base-Base interactions energy: -440.836 where: short stacking energy: -171.198 Base-Backbone interact. energy: 0.792 local terms energy: -166.884417 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.351 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: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -601.072994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.072994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.185006 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.000 local terms energy: -155.765698 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -594.077004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.077004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.579616 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.000 local terms energy: -164.812628 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -587.815731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.815731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.215257 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.001 local terms energy: -163.008985 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -572.286403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.030721 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.611 local terms energy: -148.364761 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -557.573272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.573272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.793424 (E_RNA) where: Base-Base interactions energy: -422.450 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.293 local terms energy: -135.050034 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -571.102535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.102535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.499589 (E_RNA) where: Base-Base interactions energy: -420.017 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.001 local terms energy: -151.481487 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -48.067 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: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -558.638568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.638568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.662063 (E_RNA) where: Base-Base interactions energy: -410.758 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.043 local terms energy: -147.861432 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -46.683 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: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -537.751137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.751137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.535420 (E_RNA) where: Base-Base interactions energy: -398.522 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.002 local terms energy: -140.255048 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -484.278494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.278494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.401495 (E_RNA) where: Base-Base interactions energy: -353.066 where: short stacking energy: -124.518 Base-Backbone interact. energy: -0.193 local terms energy: -133.143201 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 2.123 (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: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -603.591670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.591670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.653354 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.043 local terms energy: -167.493019 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -596.752223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.043111 (E_RNA) where: Base-Base interactions energy: -435.070 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.003 local terms energy: -161.969942 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -590.179916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.179916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.255383 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.004 local terms energy: -163.878767 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -48.963 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: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -587.547060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.547060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.811437 (E_RNA) where: Base-Base interactions energy: -427.338 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.280 local terms energy: -160.193292 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -48.436 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: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -578.210166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.210166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.338839 (E_RNA) where: Base-Base interactions energy: -428.298 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.003 local terms energy: -150.038169 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -46.814 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: 254 Temperature: 1.150000 Total energy: -572.070147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.070147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.351422 (E_RNA) where: Base-Base interactions energy: -433.866 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.001 local terms energy: -138.484224 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -49.218 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: 254 Temperature: 1.200000 Total energy: -569.485182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.485182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.361727 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.001 local terms energy: -150.503042 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -563.130709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.130709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.203635 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.001 local terms energy: -148.181004 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.778 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -488.464015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.464015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.239237 (E_RNA) where: Base-Base interactions energy: -364.528 where: short stacking energy: -131.582 Base-Backbone interact. energy: 0.060 local terms energy: -125.480284 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -532.435383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.435383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.108170 (E_RNA) where: Base-Base interactions energy: -394.923 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.292 local terms energy: -137.892431 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -606.593162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.593162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846274 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.157 local terms energy: -167.529436 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -602.492671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.492671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.004528 (E_RNA) where: Base-Base interactions energy: -434.481 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.321 local terms energy: -168.202626 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -587.512949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.512949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.950546 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.003 local terms energy: -152.834733 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -47.294 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -569.632639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.632639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.129670 (E_RNA) where: Base-Base interactions energy: -416.315 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.103 local terms energy: -153.711667 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -46.899 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: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -574.665474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.665474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.832719 (E_RNA) where: Base-Base interactions energy: -420.732 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.001 local terms energy: -154.100240 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -46.680 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: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -566.287570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.287570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.990068 (E_RNA) where: Base-Base interactions energy: -416.698 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.103 local terms energy: -150.188444 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -45.612 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: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -566.056089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.056089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.682704 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.219 local terms energy: -144.307785 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -559.391849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.391849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.656048 (E_RNA) where: Base-Base interactions energy: -405.643 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.001 local terms energy: -154.012559 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.026 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: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -490.099064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.099064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.847890 (E_RNA) where: Base-Base interactions energy: -370.056 where: short stacking energy: -130.793 Base-Backbone interact. energy: -0.630 local terms energy: -122.162099 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 2.749 (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: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -548.696056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.696056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.973511 (E_RNA) where: Base-Base interactions energy: -398.439 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.014 local terms energy: -150.520893 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -50.612 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: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -603.510398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.510398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.639839 (E_RNA) where: Base-Base interactions energy: -437.747 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.041 local terms energy: -165.851422 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -594.785050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.785050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.958247 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.190 local terms energy: -160.128234 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -47.176 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: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -582.240232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.240232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.570283 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.286 local terms energy: -151.437762 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -46.895 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: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -583.611871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.611871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.028173 (E_RNA) where: Base-Base interactions energy: -422.374 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.015 local terms energy: -161.639058 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -575.091584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.091584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.447935 (E_RNA) where: Base-Base interactions energy: -417.532 where: short stacking energy: -159.242 Base-Backbone interact. energy: 0.045 local terms energy: -157.960416 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -572.437646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.437646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.646360 (E_RNA) where: Base-Base interactions energy: -422.115 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.035 local terms energy: -150.496462 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -50.192 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: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -558.708946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.708946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.249467 (E_RNA) where: Base-Base interactions energy: -411.472 where: short stacking energy: -154.258 Base-Backbone interact. energy: -0.001 local terms energy: -147.776912 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -47.195 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: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -570.686774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.686774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.762656 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.003 local terms energy: -154.235596 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -50.999 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: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -561.953658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.953658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.559360 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.001 local terms energy: -142.753534 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -48.685 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: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -479.703252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.703252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.626118 (E_RNA) where: Base-Base interactions energy: -369.937 where: short stacking energy: -128.725 Base-Backbone interact. energy: 6.141 local terms energy: -116.830475 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -36.282 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: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -608.232868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.232868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.439456 (E_RNA) where: Base-Base interactions energy: -435.511 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.000 local terms energy: -172.928037 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -592.720599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.720599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.011744 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.001 local terms energy: -156.970635 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -47.391 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: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -597.797332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.797332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940889 (E_RNA) where: Base-Base interactions energy: -441.344 where: short stacking energy: -173.054 Base-Backbone interact. energy: -0.216 local terms energy: -156.381041 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -49.306 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -581.669029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.669029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.991440 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.004 local terms energy: -160.675338 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -47.817 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: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -570.579184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.579184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.929836 (E_RNA) where: Base-Base interactions energy: -422.576 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.597 local terms energy: -147.757022 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.485 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: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -573.181021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.181021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.388493 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.083 local terms energy: -152.741949 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -50.028 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -551.862625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.862625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.234836 (E_RNA) where: Base-Base interactions energy: -409.409 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.004 local terms energy: -142.821860 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -47.841 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: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -563.072665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.072665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.225976 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.001 local terms energy: -146.160335 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -47.428 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: 257 Temperature: 1.300000 Total energy: -550.206619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.206619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.795540 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.016 local terms energy: -141.289476 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -481.371535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.371535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.056624 (E_RNA) where: Base-Base interactions energy: -356.175 where: short stacking energy: -131.790 Base-Backbone interact. energy: 0.531 local terms energy: -128.413070 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -602.046038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.046038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.175666 (E_RNA) where: Base-Base interactions energy: -442.593 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.000 local terms energy: -159.582419 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -47.987 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: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -598.254823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301725 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.003 local terms energy: -167.117920 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -49.665 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: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -587.463590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.603980 (E_RNA) where: Base-Base interactions energy: -435.773 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.280 local terms energy: -151.551340 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -51.881 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: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -582.916856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.916856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317241 (E_RNA) where: Base-Base interactions energy: -421.431 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.122 local terms energy: -161.764862 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -572.909933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.909933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.524824 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.050 local terms energy: -149.878187 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -47.459 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: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -573.492003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.492003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.917515 (E_RNA) where: Base-Base interactions energy: -417.689 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.575 local terms energy: -155.653678 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -557.420192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.420192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.338650 (E_RNA) where: Base-Base interactions energy: -411.427 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.001 local terms energy: -146.910964 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.918 (S_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: 258 Temperature: 1.250000 Total energy: -554.503119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.503119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.836220 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.003 local terms energy: -138.256629 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -46.961 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: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -555.455356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.455356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746686 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.002 local terms energy: -153.696604 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -49.031 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: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -478.844766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.844766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.525434 (E_RNA) where: Base-Base interactions energy: -351.498 where: short stacking energy: -129.161 Base-Backbone interact. energy: -1.999 local terms energy: -127.028382 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -602.216739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.216739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.383671 (E_RNA) where: Base-Base interactions energy: -444.348 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.001 local terms energy: -159.510331 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -603.146562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.146562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.399368 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.123 local terms energy: -166.533911 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -595.626856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.626856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.734362 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.004 local terms energy: -159.074023 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -580.704901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.704901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.446757 (E_RNA) where: Base-Base interactions energy: -417.624 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.008 local terms energy: -163.814174 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -50.478 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: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -564.904963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.904963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.453444 (E_RNA) where: Base-Base interactions energy: -413.651 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.125 local terms energy: -151.991698 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -567.614651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.614651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.754600 (E_RNA) where: Base-Base interactions energy: -419.387 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.005 local terms energy: -148.362233 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -48.785 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: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -566.540496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.540496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.700578 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.003 local terms energy: -155.071190 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -565.580882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.580882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.873479 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.280 local terms energy: -140.019058 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -48.815 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: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -547.046131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.046131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.597008 (E_RNA) where: Base-Base interactions energy: -411.542 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.499 local terms energy: -137.615323 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -496.724327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.724327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.014835 (E_RNA) where: Base-Base interactions energy: -366.144 where: short stacking energy: -141.543 Base-Backbone interact. energy: 4.754 local terms energy: -136.624964 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -41.276 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: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -604.049208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.049208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.703671 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.157 local terms energy: -168.051072 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -47.962 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -590.274846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.274846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.335870 (E_RNA) where: Base-Base interactions energy: -437.329 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.050 local terms energy: -153.223819 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -589.284442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.284442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.673440 (E_RNA) where: Base-Base interactions energy: -420.367 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.002 local terms energy: -169.304153 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -582.958930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.958930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.338727 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.003 local terms energy: -157.661704 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -572.186432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.186432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.559667 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.594 local terms energy: -149.465910 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -568.877540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.877540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.388475 (E_RNA) where: Base-Base interactions energy: -420.610 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.010 local terms energy: -149.839687 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -554.953852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.953852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.489689 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.001 local terms energy: -147.294767 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -48.825 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: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -573.590866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.158257 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.001 local terms energy: -150.088460 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -49.898 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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -493.209613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.209613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.829229 (E_RNA) where: Base-Base interactions energy: -372.427 where: short stacking energy: -133.350 Base-Backbone interact. energy: -0.974 local terms energy: -120.428041 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -529.190237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.190237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.684273 (E_RNA) where: Base-Base interactions energy: -394.622 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.313 local terms energy: -134.749334 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -604.478487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.478487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.622119 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.217 local terms energy: -163.233287 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.765 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: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -605.667585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.667585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.275080 (E_RNA) where: Base-Base interactions energy: -438.889 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.000 local terms energy: -167.385742 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -591.398021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.398021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.722819 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.010 local terms energy: -163.545942 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -51.527 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: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -601.786030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.786030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.986219 (E_RNA) where: Base-Base interactions energy: -439.650 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.000 local terms energy: -162.336313 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -51.860 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: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -574.938865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.151482 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.140 local terms energy: -147.731391 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -46.602 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: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -568.898128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.898128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.142409 (E_RNA) where: Base-Base interactions energy: -419.057 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.002 local terms energy: -151.545807 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -562.345920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.345920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.681867 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.429 local terms energy: -146.419872 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -50.511 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: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -560.130330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.130330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.492460 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.003 local terms energy: -147.903578 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.001 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: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -511.645578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.645578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.055021 (E_RNA) where: Base-Base interactions energy: -384.227 where: short stacking energy: -144.114 Base-Backbone interact. energy: -0.709 local terms energy: -127.118698 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -36.018 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: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -537.069508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.069508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.602097 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.001 local terms energy: -134.091301 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -46.482 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: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -608.710566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.710566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.073288 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.041 local terms energy: -172.105556 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -49.587 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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -597.768809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.768809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.320268 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.129 local terms energy: -167.116785 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -49.772 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: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -600.008497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.008497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.307650 (E_RNA) where: Base-Base interactions energy: -437.526 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.159 local terms energy: -162.622305 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.186 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: 262 Temperature: 1.050000 Total energy: -588.365443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.365443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.553776 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.003 local terms energy: -150.208247 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -592.857103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.857103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.105055 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.001 local terms energy: -159.446957 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -568.028529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.028529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.489024 (E_RNA) where: Base-Base interactions energy: -414.971 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.581 local terms energy: -152.936467 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -572.988799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.988799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.276474 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.001 local terms energy: -150.658876 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -52.612 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: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -538.006167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.006167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.039393 (E_RNA) where: Base-Base interactions energy: -394.074 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.002 local terms energy: -145.092608 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -541.638658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.638658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.153473 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -151.744 Base-Backbone interact. energy: -0.086 local terms energy: -145.664668 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -47.989 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -493.822759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.822759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.455047 (E_RNA) where: Base-Base interactions energy: -365.526 where: short stacking energy: -136.797 Base-Backbone interact. energy: 1.719 local terms energy: -130.647537 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -37.126 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: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -605.974672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.974672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.121682 (E_RNA) where: Base-Base interactions energy: -444.261 where: short stacking energy: -173.684 Base-Backbone interact. energy: -0.009 local terms energy: -161.851611 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -597.279237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.279237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.463953 (E_RNA) where: Base-Base interactions energy: -438.854 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.002 local terms energy: -158.608702 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.906 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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -595.347902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.347902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.860750 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.010 local terms energy: -163.801578 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -50.450 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: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -581.000403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.000403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.137632 (E_RNA) where: Base-Base interactions energy: -426.406 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.283 local terms energy: -154.449001 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -52.203 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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -569.372826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.372826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.698045 (E_RNA) where: Base-Base interactions energy: -413.871 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.075 local terms energy: -155.751475 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.397 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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -574.997729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.997729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.340840 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.241 local terms energy: -150.045256 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -563.415963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.415963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.793069 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.031 local terms energy: -146.894214 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.202 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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -541.580670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.580670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.897983 (E_RNA) where: Base-Base interactions energy: -412.256 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.005 local terms energy: -130.036211 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -529.934436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.934436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.479905 (E_RNA) where: Base-Base interactions energy: -408.210 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.009 local terms energy: -122.260548 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -46.345 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: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -504.661174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.661174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.446940 (E_RNA) where: Base-Base interactions energy: -377.901 where: short stacking energy: -137.144 Base-Backbone interact. energy: 1.219 local terms energy: -128.764434 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -38.281 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: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -609.470995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.470995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.827952 (E_RNA) where: Base-Base interactions energy: -447.512 where: short stacking energy: -177.543 Base-Backbone interact. energy: -0.025 local terms energy: -162.790004 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -604.486379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.486379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.705363 (E_RNA) where: Base-Base interactions energy: -440.629 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.001 local terms energy: -164.075561 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -49.429 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: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -595.264486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.264486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.531929 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -170.924 Base-Backbone interact. energy: -0.589 local terms energy: -163.953493 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.026 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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -589.244349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.244349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.341035 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.000 local terms energy: -155.724389 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.581 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: 264 Temperature: 1.100000 Total energy: -575.062270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.062270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.193052 (E_RNA) where: Base-Base interactions energy: -420.415 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.045 local terms energy: -154.732704 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -49.746 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: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -570.974498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.974498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.184985 (E_RNA) where: Base-Base interactions energy: -420.760 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.018 local terms energy: -150.406650 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -563.416514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.416514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967493 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.595 local terms energy: -146.023841 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -47.948 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: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -557.520702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.520702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.776988 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.069 local terms energy: -143.573493 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -50.487 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: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -541.420790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.420790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.965644 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.052 local terms energy: -143.376273 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -46.430 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: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -494.703137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.703137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.326783 (E_RNA) where: Base-Base interactions energy: -360.569 where: short stacking energy: -135.048 Base-Backbone interact. energy: -0.285 local terms energy: -135.472934 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -39.509 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: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -606.737159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.737159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.029622 (E_RNA) where: Base-Base interactions energy: -439.806 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.042 local terms energy: -167.756973 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.292 (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: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -601.709274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.709274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.927687 (E_RNA) where: Base-Base interactions energy: -438.416 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.002 local terms energy: -163.509968 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -50.389 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: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -597.132294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.132294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.389729 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.908 local terms energy: -161.926816 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -581.648762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.648762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227246 (E_RNA) where: Base-Base interactions energy: -425.811 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.000 local terms energy: -156.415690 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -576.671495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.895621 (E_RNA) where: Base-Base interactions energy: -424.630 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.001 local terms energy: -152.264607 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -50.094 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: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -559.101042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.101042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.631426 (E_RNA) where: Base-Base interactions energy: -410.560 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.006 local terms energy: -149.760631 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -556.525342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.525342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.751712 (E_RNA) where: Base-Base interactions energy: -398.321 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.295 local terms energy: -158.135188 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -47.373 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: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -561.031114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.031114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.203255 (E_RNA) where: Base-Base interactions energy: -406.308 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.045 local terms energy: -154.850133 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -50.171 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: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -547.152215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.152215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.015510 (E_RNA) where: Base-Base interactions energy: -407.339 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.000 local terms energy: -140.675906 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -503.665041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.665041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.375172 (E_RNA) where: Base-Base interactions energy: -371.488 where: short stacking energy: -145.600 Base-Backbone interact. energy: -0.959 local terms energy: -133.928200 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -604.390623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.390623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.566365 (E_RNA) where: Base-Base interactions energy: -443.474 where: short stacking energy: -172.287 Base-Backbone interact. energy: -0.001 local terms energy: -161.091325 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.029 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: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -594.746882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.746882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.040289 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.002 local terms energy: -154.544967 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -590.183727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.415462 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.001 local terms energy: -161.868610 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -49.763 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: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -591.499598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.499598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.707448 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.005 local terms energy: -156.558784 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -572.920841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.920841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.187814 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.020 local terms energy: -144.363138 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -574.733742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.733742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.115815 (E_RNA) where: Base-Base interactions energy: -422.093 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.001 local terms energy: -153.021994 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -49.951 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: 266 Temperature: 1.200000 Total energy: -562.018804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.018804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.253090 (E_RNA) where: Base-Base interactions energy: -420.088 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.001 local terms energy: -142.163327 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.297 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: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -551.075733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.075733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.770491 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.004 local terms energy: -144.978833 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -50.548 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: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -544.492565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.492565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.032347 (E_RNA) where: Base-Base interactions energy: -393.044 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.011 local terms energy: -151.976460 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -47.620 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -521.657377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.657377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.230024 (E_RNA) where: Base-Base interactions energy: -386.051 where: short stacking energy: -145.644 Base-Backbone interact. energy: 0.064 local terms energy: -136.243672 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -41.572 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: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -606.690802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.690802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.019136 (E_RNA) where: Base-Base interactions energy: -439.652 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.000 local terms energy: -167.367289 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.434 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: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -596.590040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.590040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.865293 (E_RNA) where: Base-Base interactions energy: -432.668 where: short stacking energy: -168.942 Base-Backbone interact. energy: -0.001 local terms energy: -164.196558 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -49.530 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: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -593.415249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.415249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.541136 (E_RNA) where: Base-Base interactions energy: -434.648 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.001 local terms energy: -158.892222 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -50.757 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: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -578.717748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.717748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.868702 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.001 local terms energy: -152.279381 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.059 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: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -569.857602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.857602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626774 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.002 local terms energy: -143.050556 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -561.443297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.443297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.378702 (E_RNA) where: Base-Base interactions energy: -414.998 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.049 local terms energy: -147.331204 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -569.890796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.890796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.090645 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.010 local terms energy: -142.560605 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -48.659 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: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -561.048318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.048318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.573426 (E_RNA) where: Base-Base interactions energy: -417.036 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.005 local terms energy: -144.532533 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -549.536865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.536865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.054428 (E_RNA) where: Base-Base interactions energy: -403.790 where: short stacking energy: -156.273 Base-Backbone interact. energy: 0.095 local terms energy: -146.359315 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -48.000 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: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -507.842421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.842421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.293766 (E_RNA) where: Base-Base interactions energy: -374.532 where: short stacking energy: -146.594 Base-Backbone interact. energy: 0.370 local terms energy: -134.132466 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -41.016 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: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -610.027269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.027269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.204278 (E_RNA) where: Base-Base interactions energy: -444.887 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.000 local terms energy: -165.316595 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -51.308 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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -590.771258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.771258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.902274 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.001 local terms energy: -159.288873 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -587.768175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.768175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.442297 (E_RNA) where: Base-Base interactions energy: -442.715 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.009 local terms energy: -145.718630 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -49.080 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: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -581.420786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.420786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840729 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.001 local terms energy: -149.197755 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -573.995506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.995506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.132335 (E_RNA) where: Base-Base interactions energy: -421.581 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.002 local terms energy: -152.549394 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -47.912 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: 268 Temperature: 1.150000 Total energy: -563.508376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.508376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.677499 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.010 local terms energy: -154.440643 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -49.361 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: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -565.363696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.363696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.570944 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.001 local terms energy: -147.445708 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -47.875 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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -555.525883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.525883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.749527 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -154.378 Base-Backbone interact. energy: 0.055 local terms energy: -138.350394 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -44.466 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: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -560.670800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.670800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.948220 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.002 local terms energy: -138.332965 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -49.061 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: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -513.894661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.894661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.546494 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -136.924 Base-Backbone interact. energy: 2.192 local terms energy: -131.176124 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -39.688 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: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -608.510355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.510355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.613636 (E_RNA) where: Base-Base interactions energy: -443.139 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.004 local terms energy: -165.471170 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -599.512189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.512189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.695148 (E_RNA) where: Base-Base interactions energy: -443.865 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.002 local terms energy: -155.828365 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -51.006 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: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -579.662060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.662060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.980273 (E_RNA) where: Base-Base interactions energy: -428.340 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.125 local terms energy: -152.645552 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -576.190412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.190412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.447247 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.032 local terms energy: -140.465063 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -48.881 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: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -569.723232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.018396 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -158.777 Base-Backbone interact. energy: 0.038 local terms energy: -151.780802 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -561.650758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.650758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.148552 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.004 local terms energy: -154.212993 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -46.064 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: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -560.426292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.426292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.711972 (E_RNA) where: Base-Base interactions energy: -409.361 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.172 local terms energy: -151.179462 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -561.944327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.944327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.339479 (E_RNA) where: Base-Base interactions energy: -412.601 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.127 local terms energy: -149.611627 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -47.666 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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -546.527548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.527548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.384254 (E_RNA) where: Base-Base interactions energy: -408.230 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.006 local terms energy: -139.147716 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -47.644 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: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -485.492915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.492915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.406738 (E_RNA) where: Base-Base interactions energy: -358.700 where: short stacking energy: -134.412 Base-Backbone interact. energy: 3.410 local terms energy: -132.116392 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -597.606442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.606442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.830026 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.575 local terms energy: -169.913512 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -48.375 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: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -593.342691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.342691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.702965 (E_RNA) where: Base-Base interactions energy: -434.099 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.001 local terms energy: -159.603426 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -48.263 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: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -580.447561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.447561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.710942 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.004 local terms energy: -151.501549 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -46.058 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: 270 Temperature: 1.050000 Total energy: -590.775753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.775753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.118501 (E_RNA) where: Base-Base interactions energy: -431.918 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.001 local terms energy: -159.199513 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -50.205 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: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -573.528217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.528217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.262073 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.004 local terms energy: -146.395104 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -47.797 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: 270 Temperature: 1.150000 Total energy: -568.344733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.344733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.988612 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.063 local terms energy: -153.822396 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -568.255398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.255398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.058892 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.013 local terms energy: -160.951865 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -548.207120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.207120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.534745 (E_RNA) where: Base-Base interactions energy: -415.604 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.002 local terms energy: -134.194212 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -553.168661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.168661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.525874 (E_RNA) where: Base-Base interactions energy: -407.452 where: short stacking energy: -157.176 Base-Backbone interact. energy: -0.010 local terms energy: -146.064265 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -47.789 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: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -471.386035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.386035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.126852 (E_RNA) where: Base-Base interactions energy: -365.763 where: short stacking energy: -136.890 Base-Backbone interact. energy: 1.103 local terms energy: -107.466844 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -37.917 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: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -598.100247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.100247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.318330 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.001 local terms energy: -162.910031 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.066 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: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -594.311036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.311036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.551707 (E_RNA) where: Base-Base interactions energy: -438.164 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.004 local terms energy: -156.383825 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.783 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: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -595.353730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.353730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.518640 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.418 local terms energy: -161.163135 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -48.648 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -577.941909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.941909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.205696 (E_RNA) where: Base-Base interactions energy: -432.418 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.003 local terms energy: -145.785273 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.066 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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -580.476253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.476253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.847537 (E_RNA) where: Base-Base interactions energy: -435.442 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.156 local terms energy: -145.249341 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -575.872122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.872122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.232072 (E_RNA) where: Base-Base interactions energy: -421.947 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.003 local terms energy: -154.281877 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -50.023 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: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -562.496230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.496230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.921641 (E_RNA) where: Base-Base interactions energy: -412.957 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.310 local terms energy: -149.654953 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -47.954 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: 271 Temperature: 1.250000 Total energy: -558.397223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.397223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.848771 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.001 local terms energy: -146.170925 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -543.046915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.046915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.399582 (E_RNA) where: Base-Base interactions energy: -396.094 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.007 local terms energy: -148.796097 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -493.908527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.908527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.263929 (E_RNA) where: Base-Base interactions energy: -370.122 where: short stacking energy: -136.486 Base-Backbone interact. energy: -0.059 local terms energy: -124.083013 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -37.757 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: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -603.946680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.946680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.006299 (E_RNA) where: Base-Base interactions energy: -439.854 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.240 local terms energy: -163.912706 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -49.897 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: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -593.422585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.422585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.702989 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.156 local terms energy: -157.729614 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -47.635 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: 272 Temperature: 1.000000 Total energy: -590.363416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.363416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.338826 (E_RNA) where: Base-Base interactions energy: -434.965 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.001 local terms energy: -156.372868 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -591.299487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.299487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.610833 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.592 local terms energy: -164.388560 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.279 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: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -576.606719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.606719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.124965 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.007 local terms energy: -156.381765 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.568 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: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -566.767326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.767326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.207853 (E_RNA) where: Base-Base interactions energy: -419.162 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.002 local terms energy: -148.044137 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.798 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: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -553.544450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.544450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.754316 (E_RNA) where: Base-Base interactions energy: -409.686 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.005 local terms energy: -144.062902 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -46.730 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: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -553.897737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.897737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.272002 (E_RNA) where: Base-Base interactions energy: -426.120 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.001 local terms energy: -128.150756 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -47.077 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: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -542.434854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.434854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.065511 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.004 local terms energy: -139.400061 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -491.399068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.399068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.928074 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -130.760 Base-Backbone interact. energy: -2.452 local terms energy: -116.130779 where: bonds (distance) C4'-P energy: -9.184 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -38.596 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: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -613.493869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.493869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.537387 (E_RNA) where: Base-Base interactions energy: -450.871 where: short stacking energy: -174.957 Base-Backbone interact. energy: -0.002 local terms energy: -162.663764 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -50.330 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: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -602.375532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.375532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.616231 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.001 local terms energy: -159.200721 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -48.161 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: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -590.883146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.883146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.048054 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.238 local terms energy: -157.457983 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -46.703 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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -584.920050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.920050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.264093 (E_RNA) where: Base-Base interactions energy: -431.515 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.257 local terms energy: -153.491448 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -568.895993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.895993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.419838 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.001 local terms energy: -150.604911 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -49.149 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: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -550.119915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.119915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.605558 (E_RNA) where: Base-Base interactions energy: -410.995 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.582 local terms energy: -139.028660 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -43.838 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: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -560.746566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.746566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.201811 (E_RNA) where: Base-Base interactions energy: -409.580 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.753 local terms energy: -150.869486 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -50.056 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: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -551.870041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.870041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.272087 (E_RNA) where: Base-Base interactions energy: -419.640 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.292 local terms energy: -132.340475 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -12.702 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -50.523 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -536.623131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.623131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.748743 (E_RNA) where: Base-Base interactions energy: -402.358 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.082 local terms energy: -135.308551 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -519.099612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.099612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.076348 (E_RNA) where: Base-Base interactions energy: -386.707 where: short stacking energy: -137.455 Base-Backbone interact. energy: 0.274 local terms energy: -133.644115 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -602.284280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.284280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.578857 (E_RNA) where: Base-Base interactions energy: -440.211 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.002 local terms energy: -162.365688 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.522 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -602.383120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.383120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.567509 (E_RNA) where: Base-Base interactions energy: -441.918 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.001 local terms energy: -160.648089 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.358 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: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -589.490489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.490489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.168931 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.000 local terms energy: -168.102600 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -584.999371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.999371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.468252 (E_RNA) where: Base-Base interactions energy: -423.972 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.281 local terms energy: -161.215514 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.683 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: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -562.688923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.688923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.798748 (E_RNA) where: Base-Base interactions energy: -421.717 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.342 local terms energy: -140.739565 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -567.213552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.213552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.406541 (E_RNA) where: Base-Base interactions energy: -412.355 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.641 local terms energy: -154.410027 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -47.982 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: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -564.617201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.617201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.491927 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.044 local terms energy: -149.194857 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -48.051 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: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -565.235807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.235807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.676851 (E_RNA) where: Base-Base interactions energy: -412.643 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.013 local terms energy: -153.020907 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.576 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: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -540.592895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.592895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.862748 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.015 local terms energy: -136.480524 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -47.551 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: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -499.130725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.130725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.754941 (E_RNA) where: Base-Base interactions energy: -377.525 where: short stacking energy: -142.373 Base-Backbone interact. energy: 1.570 local terms energy: -123.800140 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -37.223 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: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -604.256553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.256553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.397636 (E_RNA) where: Base-Base interactions energy: -443.136 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.004 local terms energy: -161.256956 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.507 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: 275 Temperature: 0.950000 Total energy: -594.739933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.739933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.020728 (E_RNA) where: Base-Base interactions energy: -435.558 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.580 local terms energy: -158.882728 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -47.379 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: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -592.981364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.981364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.104614 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.041 local terms energy: -167.006520 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -50.602 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: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -579.800213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.800213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.942887 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.046 local terms energy: -147.724592 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -574.115638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.115638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.264750 (E_RNA) where: Base-Base interactions energy: -426.890 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.294 local terms energy: -147.080627 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -567.570916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.570916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.074239 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.010 local terms energy: -155.670168 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -48.637 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: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -561.556479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.556479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.562277 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -159.495 Base-Backbone interact. energy: -0.002 local terms energy: -147.544379 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -556.357786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.357786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.697662 (E_RNA) where: Base-Base interactions energy: -420.201 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.002 local terms energy: -136.494117 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.292 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: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -548.267980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.267980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.472156 (E_RNA) where: Base-Base interactions energy: -408.582 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.589 local terms energy: -139.683376 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -502.931153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.931153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.615861 (E_RNA) where: Base-Base interactions energy: -372.988 where: short stacking energy: -145.407 Base-Backbone interact. energy: 0.065 local terms energy: -130.692893 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -39.035 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: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -599.886447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.886447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.028430 (E_RNA) where: Base-Base interactions energy: -444.165 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.001 local terms energy: -155.861982 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.105 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -597.852245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.852245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.039563 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.043 local terms energy: -156.035188 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -49.475 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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -585.511549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.511549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.748084 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.009 local terms energy: -152.390460 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -587.449138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.449138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.605293 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.002 local terms energy: -157.846764 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -579.345312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.345312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.513045 (E_RNA) where: Base-Base interactions energy: -423.388 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.001 local terms energy: -156.123342 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -49.194 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: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -566.113796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.113796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.480247 (E_RNA) where: Base-Base interactions energy: -412.635 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.123 local terms energy: -153.722004 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -48.519 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: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -560.735763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.735763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.978393 (E_RNA) where: Base-Base interactions energy: -406.482 where: short stacking energy: -147.529 Base-Backbone interact. energy: -0.230 local terms energy: -154.266139 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -49.918 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: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -553.760063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.760063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.648831 (E_RNA) where: Base-Base interactions energy: -419.043 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.168 local terms energy: -135.437643 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -502.307920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.307920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.880938 (E_RNA) where: Base-Base interactions energy: -373.002 where: short stacking energy: -136.835 Base-Backbone interact. energy: 5.285 local terms energy: -135.163973 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -543.921140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.921140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.231288 (E_RNA) where: Base-Base interactions energy: -402.463 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.329 local terms energy: -141.441438 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.310 (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: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -601.306393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.670530 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -175.515 Base-Backbone interact. energy: -0.003 local terms energy: -160.983463 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -594.877726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.877726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.027257 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.321 local terms energy: -164.857556 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -571.837298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.837298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.221879 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.009 local terms energy: -157.195909 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -602.470273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.470273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.797351 (E_RNA) where: Base-Base interactions energy: -436.941 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.000 local terms energy: -165.856598 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -48.583 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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -578.292287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.292287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.630434 (E_RNA) where: Base-Base interactions energy: -414.705 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.487 local terms energy: -163.438872 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -48.269 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: 277 Temperature: 1.150000 Total energy: -564.273250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.273250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.516357 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.000 local terms energy: -153.061384 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -48.622 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: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -563.104041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.104041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.410826 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.028 local terms energy: -148.881841 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -552.584444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.584444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.065492 (E_RNA) where: Base-Base interactions energy: -410.293 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.004 local terms energy: -142.768426 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -49.158 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: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -496.468172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.468172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.652978 (E_RNA) where: Base-Base interactions energy: -378.219 where: short stacking energy: -136.773 Base-Backbone interact. energy: 0.126 local terms energy: -119.560004 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -525.960635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.960635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.489940 (E_RNA) where: Base-Base interactions energy: -402.622 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.008 local terms energy: -125.155624 where: bonds (distance) C4'-P energy: -10.462 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -600.885329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.885329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.120894 (E_RNA) where: Base-Base interactions energy: -442.292 where: short stacking energy: -171.142 Base-Backbone interact. energy: -0.008 local terms energy: -158.820365 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -51.833 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: 278 Temperature: 0.950000 Total energy: -583.719610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.719610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107196 (E_RNA) where: Base-Base interactions energy: -434.027 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.163 local terms energy: -150.076523 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -594.582449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.582449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.846936 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.001 local terms energy: -168.062029 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -570.097969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.097969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.824350 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.455 local terms energy: -146.550319 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -47.167 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -572.211615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.211615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.011458 (E_RNA) where: Base-Base interactions energy: -415.897 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.001 local terms energy: -157.113621 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -567.717733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.717733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.953552 (E_RNA) where: Base-Base interactions energy: -413.308 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.001 local terms energy: -154.644581 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.692 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: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -558.328704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.328704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.426674 (E_RNA) where: Base-Base interactions energy: -412.530 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.004 local terms energy: -145.893146 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -48.768 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: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -571.003290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.003290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.191570 (E_RNA) where: Base-Base interactions energy: -418.063 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.009 local terms energy: -153.119865 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -49.951 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: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -526.806296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.806296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.303742 (E_RNA) where: Base-Base interactions energy: -386.959 where: short stacking energy: -144.520 Base-Backbone interact. energy: -0.062 local terms energy: -140.783191 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -491.386503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.386503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.910466 (E_RNA) where: Base-Base interactions energy: -361.685 where: short stacking energy: -134.680 Base-Backbone interact. energy: 0.737 local terms energy: -132.962536 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -38.308 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: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -604.971676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.971676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.109784 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -173.586 Base-Backbone interact. energy: -0.001 local terms energy: -168.132803 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -589.874467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.874467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.363360 (E_RNA) where: Base-Base interactions energy: -441.324 where: short stacking energy: -173.729 Base-Backbone interact. energy: -0.042 local terms energy: -149.095939 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -597.045656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.045656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371049 (E_RNA) where: Base-Base interactions energy: -441.851 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.014 local terms energy: -155.506885 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -50.761 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: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -587.286688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.286688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.670744 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.000 local terms energy: -160.804605 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -576.799204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.799204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.087441 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.001 local terms energy: -147.858221 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.907 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: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -568.127444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.127444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602562 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.009 local terms energy: -148.401613 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -569.327513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.327513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.512994 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.002 local terms energy: -147.777568 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -557.569981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.569981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.799890 (E_RNA) where: Base-Base interactions energy: -414.739 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.123 local terms energy: -142.937463 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -47.536 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: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -549.399050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.399050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.073812 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.002 local terms energy: -139.127176 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.230 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: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -481.863595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.863595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.891884 (E_RNA) where: Base-Base interactions energy: -363.637 where: short stacking energy: -128.201 Base-Backbone interact. energy: 2.006 local terms energy: -121.261302 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -33.220 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: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -610.531111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.531111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.598193 (E_RNA) where: Base-Base interactions energy: -440.320 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.001 local terms energy: -170.277475 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.915 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: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -592.215073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.215073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.341548 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.137 local terms energy: -162.003761 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -48.776 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: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -587.603875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.603875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.692172 (E_RNA) where: Base-Base interactions energy: -433.635 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.023 local terms energy: -154.033729 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -579.302058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.302058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.534135 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.086 local terms energy: -155.259155 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -567.215652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.215652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.988750 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.010 local terms energy: -159.409537 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.723 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: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -555.009321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.009321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.446473 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.013 local terms energy: -130.404189 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -572.946828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.946828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.549583 (E_RNA) where: Base-Base interactions energy: -416.350 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.043 local terms energy: -157.156556 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -541.845371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.845371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.294181 (E_RNA) where: Base-Base interactions energy: -400.636 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.002 local terms energy: -141.656374 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -45.848 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: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -490.658667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.658667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.581285 (E_RNA) where: Base-Base interactions energy: -362.016 where: short stacking energy: -129.277 Base-Backbone interact. energy: 1.396 local terms energy: -130.961068 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -38.603 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -539.768717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.768717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.232111 (E_RNA) where: Base-Base interactions energy: -405.949 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.005 local terms energy: -134.278063 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -46.042 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: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -608.725601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.725601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.963778 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -176.299 Base-Backbone interact. energy: -0.046 local terms energy: -166.996334 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -595.039633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.039633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.304249 (E_RNA) where: Base-Base interactions energy: -444.644 where: short stacking energy: -171.630 Base-Backbone interact. energy: -0.038 local terms energy: -150.622746 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -49.743 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: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -581.702086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.702086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.776491 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.290 local terms energy: -150.480400 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.550 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: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -574.039867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.039867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.208564 (E_RNA) where: Base-Base interactions energy: -424.470 where: short stacking energy: -163.525 Base-Backbone interact. energy: -1.326 local terms energy: -148.413034 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -49.037 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: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -574.067549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.067549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.323724 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.181 local terms energy: -164.819816 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.320 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: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -571.659430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.659430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.970314 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.002 local terms energy: -144.405027 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -45.507 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: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -563.277824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.277824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.958553 (E_RNA) where: Base-Base interactions energy: -417.466 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.042 local terms energy: -146.697799 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -548.697846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.697846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.833551 (E_RNA) where: Base-Base interactions energy: -404.512 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.123 local terms energy: -144.258876 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -496.729922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.729922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.703169 (E_RNA) where: Base-Base interactions energy: -368.799 where: short stacking energy: -132.435 Base-Backbone interact. energy: 3.272 local terms energy: -132.176140 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -532.813118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.813118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.705316 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.166 local terms energy: -121.754511 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -601.316418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.316418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.605934 (E_RNA) where: Base-Base interactions energy: -441.115 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.006 local terms energy: -160.484996 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.090 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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -598.221002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.221002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.583204 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.000 local terms energy: -174.033869 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -594.686680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.686680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.885411 (E_RNA) where: Base-Base interactions energy: -438.289 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.004 local terms energy: -156.592588 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -49.420 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -568.663733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.663733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.263239 (E_RNA) where: Base-Base interactions energy: -416.911 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.302 local terms energy: -152.050984 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -46.868 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: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -581.467011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.467011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.604591 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -164.993 Base-Backbone interact. energy: 0.631 local terms energy: -158.678699 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -50.037 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -568.166478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.338706 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.129 local terms energy: -145.883127 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -49.064 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: 282 Temperature: 1.200000 Total energy: -564.479743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.479743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.724503 (E_RNA) where: Base-Base interactions energy: -422.364 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.002 local terms energy: -142.358790 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -47.827 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: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -554.133467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.133467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.047208 (E_RNA) where: Base-Base interactions energy: -414.676 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.005 local terms energy: -140.366008 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -541.858530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.858530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.753177 (E_RNA) where: Base-Base interactions energy: -405.106 where: short stacking energy: -154.454 Base-Backbone interact. energy: -0.013 local terms energy: -137.634588 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -44.717 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: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -486.000515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.000515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.716930 (E_RNA) where: Base-Base interactions energy: -365.619 where: short stacking energy: -136.474 Base-Backbone interact. energy: 0.027 local terms energy: -123.125042 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 2.716 (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: 283 Temperature: 0.900000 Total energy: -604.815040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.815040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.054753 (E_RNA) where: Base-Base interactions energy: -441.473 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.000 local terms energy: -163.581824 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -591.307013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.307013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.508434 (E_RNA) where: Base-Base interactions energy: -436.646 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.002 local terms energy: -154.860441 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -48.992 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: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -598.648933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.033730 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.001 local terms energy: -167.803236 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -587.783626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.783626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.849246 (E_RNA) where: Base-Base interactions energy: -429.414 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.452 local terms energy: -157.982945 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.887 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: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -569.231984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.231984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.401968 (E_RNA) where: Base-Base interactions energy: -427.507 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.059 local terms energy: -141.836698 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -569.163132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.163132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.527335 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.002 local terms energy: -145.934147 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -50.511 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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -566.274869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.274869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.422531 (E_RNA) where: Base-Base interactions energy: -417.638 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.001 local terms energy: -148.783472 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -48.884 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -556.689143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.689143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.640066 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.004 local terms energy: -148.048599 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -52.092 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: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -549.322624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.322624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.537399 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.004 local terms energy: -141.554306 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -45.473 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -483.494822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.494822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.853534 (E_RNA) where: Base-Base interactions energy: -357.456 where: short stacking energy: -133.122 Base-Backbone interact. energy: 0.634 local terms energy: -128.031099 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 1.359 (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: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -595.720168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.720168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.007847 (E_RNA) where: Base-Base interactions energy: -435.850 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.323 local terms energy: -159.834675 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -49.564 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: 284 Temperature: 0.950000 Total energy: -597.998303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.998303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.303785 (E_RNA) where: Base-Base interactions energy: -441.636 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.001 local terms energy: -156.666592 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -599.795570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.795570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.131142 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.005 local terms energy: -161.844444 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -581.938229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.938229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.418718 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.590 local terms energy: -155.635447 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -570.416564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.416564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.176548 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.043 local terms energy: -150.843685 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -546.879232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.879232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.286551 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.009 local terms energy: -133.863251 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -47.189 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: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -572.270194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.270194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.630433 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.042 local terms energy: -147.341762 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.826 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: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -561.324618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.550525 (E_RNA) where: Base-Base interactions energy: -406.033 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.010 local terms energy: -155.507287 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -49.129 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: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -565.704841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.704841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.859666 (E_RNA) where: Base-Base interactions energy: -414.848 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.004 local terms energy: -151.007329 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.527 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: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -480.989128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.989128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.154635 (E_RNA) where: Base-Base interactions energy: -368.492 where: short stacking energy: -143.352 Base-Backbone interact. energy: 0.552 local terms energy: -115.215239 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -36.010 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: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -591.303928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.303928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.544959 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.004 local terms energy: -159.743937 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -607.688009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.688009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.790478 (E_RNA) where: Base-Base interactions energy: -442.058 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.631 local terms energy: -165.101628 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.510 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: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -594.258502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.258502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.331824 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.019 local terms energy: -159.175228 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.377 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: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -585.656711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.656711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872426 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.001 local terms energy: -160.867150 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -577.711214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.711214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.014365 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.000 local terms energy: -147.090487 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -48.817 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: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -567.457637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.457637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.640014 (E_RNA) where: Base-Base interactions energy: -413.847 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.589 local terms energy: -153.203660 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -49.529 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: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -550.343616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.343616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.537578 (E_RNA) where: Base-Base interactions energy: -409.537 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.004 local terms energy: -140.995912 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.378 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -562.651116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.651116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.970585 (E_RNA) where: Base-Base interactions energy: -420.041 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.001 local terms energy: -142.928998 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -48.564 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: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -549.976655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.976655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.379896 (E_RNA) where: Base-Base interactions energy: -413.495 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.001 local terms energy: -136.884176 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -23.079 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -490.276132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.276132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.754638 (E_RNA) where: Base-Base interactions energy: -357.945 where: short stacking energy: -133.010 Base-Backbone interact. energy: -0.357 local terms energy: -133.453171 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 1.479 (S_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: 286 Temperature: 0.900000 Total energy: -603.487436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.487436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.783569 (E_RNA) where: Base-Base interactions energy: -439.697 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.893 local terms energy: -163.193978 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.915 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: 286 Temperature: 0.950000 Total energy: -590.030028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.030028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.403803 (E_RNA) where: Base-Base interactions energy: -436.000 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.001 local terms energy: -154.402408 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -50.195 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: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -589.161541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.161541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.508707 (E_RNA) where: Base-Base interactions energy: -432.636 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.000 local terms energy: -158.494850 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -585.949761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.949761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151883 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.002 local terms energy: -159.351715 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.202 (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: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -576.236797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.236797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.502632 (E_RNA) where: Base-Base interactions energy: -419.326 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.016 local terms energy: -157.160393 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -563.942765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.942765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.641326 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.292 local terms energy: -148.624543 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -48.010 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -575.064231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.774085 (E_RNA) where: Base-Base interactions energy: -416.825 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.000 local terms energy: -158.948925 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -49.510 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -562.826253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.826253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.308457 (E_RNA) where: Base-Base interactions energy: -417.648 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.005 local terms energy: -145.655792 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -541.669796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.669796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.060256 (E_RNA) where: Base-Base interactions energy: -400.476 where: short stacking energy: -154.629 Base-Backbone interact. energy: 0.534 local terms energy: -142.118477 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -47.875 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: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -474.405122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.405122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.948909 (E_RNA) where: Base-Base interactions energy: -343.950 where: short stacking energy: -127.219 Base-Backbone interact. energy: -0.552 local terms energy: -132.447494 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 2.544 (S_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: 287 Temperature: 0.900000 Total energy: -610.741331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.741331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.856093 (E_RNA) where: Base-Base interactions energy: -441.379 where: short stacking energy: -173.806 Base-Backbone interact. energy: -0.125 local terms energy: -169.352839 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -53.267 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: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -590.812158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.812158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.389670 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.004 local terms energy: -161.541104 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -593.899789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.899789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149699 (E_RNA) where: Base-Base interactions energy: -429.547 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.001 local terms energy: -165.665180 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -53.296 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -590.546680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.546680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868878 (E_RNA) where: Base-Base interactions energy: -428.975 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.004 local terms energy: -161.890525 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -51.096 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: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -584.708717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.708717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.075615 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.001 local terms energy: -153.044960 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -577.348850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.348850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.798407 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.002 local terms energy: -158.573017 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.946 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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -561.692222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.692222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.241060 (E_RNA) where: Base-Base interactions energy: -411.917 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.864 local terms energy: -149.459660 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -48.412 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: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -552.452529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.452529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.900089 (E_RNA) where: Base-Base interactions energy: -415.405 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.007 local terms energy: -137.488063 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -47.168 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: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -545.013213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.013213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.542914 (E_RNA) where: Base-Base interactions energy: -400.858 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.011 local terms energy: -144.674375 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -49.628 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -481.420708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.420708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.915893 (E_RNA) where: Base-Base interactions energy: -357.250 where: short stacking energy: -135.060 Base-Backbone interact. energy: -1.277 local terms energy: -125.388808 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 2.495 (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: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -604.501201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.501201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.659580 (E_RNA) where: Base-Base interactions energy: -434.397 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.172 local terms energy: -170.090507 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -51.892 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: 288 Temperature: 0.950000 Total energy: -581.260042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.260042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.354984 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.041 local terms energy: -164.974343 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -585.734823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528198 (E_RNA) where: Base-Base interactions energy: -415.659 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.852 local terms energy: -170.481970 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -582.074381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.074381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.245466 (E_RNA) where: Base-Base interactions energy: -428.016 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.445 local terms energy: -153.784597 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.664 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: 288 Temperature: 1.100000 Total energy: -575.168096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.168096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.226306 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.002 local terms energy: -145.707217 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -48.583 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: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -572.659660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.659660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.913314 (E_RNA) where: Base-Base interactions energy: -419.480 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.007 local terms energy: -153.426643 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -563.371400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.371400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983140 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.002 local terms energy: -145.505399 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.877 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -547.035173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.035173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.202277 (E_RNA) where: Base-Base interactions energy: -404.163 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.002 local terms energy: -143.037869 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -47.662 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -532.710147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.710147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.296578 (E_RNA) where: Base-Base interactions energy: -393.406 where: short stacking energy: -151.603 Base-Backbone interact. energy: -0.008 local terms energy: -139.883014 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -48.427 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: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -478.638636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.638636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.758778 (E_RNA) where: Base-Base interactions energy: -360.721 where: short stacking energy: -135.041 Base-Backbone interact. energy: 0.800 local terms energy: -121.837169 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -607.139149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.139149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.200678 (E_RNA) where: Base-Base interactions energy: -440.957 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.001 local terms energy: -166.241958 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -588.670330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.670330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.794752 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.001 local terms energy: -154.282380 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -575.637140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.637140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.008230 (E_RNA) where: Base-Base interactions energy: -421.116 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.016 local terms energy: -155.014680 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -588.165925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.783418 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.196 local terms energy: -158.842079 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -573.888458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.888458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.121288 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.002 local terms energy: -157.035303 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -570.294643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.294643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.888019 (E_RNA) where: Base-Base interactions energy: -412.123 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.001 local terms energy: -158.832429 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -557.590197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.590197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.939226 (E_RNA) where: Base-Base interactions energy: -415.484 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.415 local terms energy: -142.040051 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -46.607 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: 289 Temperature: 1.250000 Total energy: -554.297597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.297597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.705362 (E_RNA) where: Base-Base interactions energy: -414.046 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.002 local terms energy: -140.656801 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -48.430 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: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -544.738409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.738409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.912697 (E_RNA) where: Base-Base interactions energy: -414.194 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.001 local terms energy: -130.716760 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -47.020 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: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -500.245075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.245075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.018261 (E_RNA) where: Base-Base interactions energy: -373.530 where: short stacking energy: -138.594 Base-Backbone interact. energy: -0.029 local terms energy: -127.459180 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -36.113 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: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -601.785295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.785295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.972872 (E_RNA) where: Base-Base interactions energy: -436.886 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.001 local terms energy: -165.085712 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -602.421395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.421395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.659169 (E_RNA) where: Base-Base interactions energy: -445.740 where: short stacking energy: -175.272 Base-Backbone interact. energy: -0.211 local terms energy: -157.260631 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -598.041681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.184805 (E_RNA) where: Base-Base interactions energy: -440.363 where: short stacking energy: -172.705 Base-Backbone interact. energy: -0.003 local terms energy: -157.818232 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -51.292 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: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -569.523593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.523593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.731691 (E_RNA) where: Base-Base interactions energy: -433.897 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.022 local terms energy: -136.000395 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -567.723156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542150 (E_RNA) where: Base-Base interactions energy: -414.907 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.010 local terms energy: -153.625527 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -49.660 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: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -577.236753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.236753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.469197 (E_RNA) where: Base-Base interactions energy: -421.511 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.002 local terms energy: -156.050068 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -562.178821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.178821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.387589 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.002 local terms energy: -141.205779 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -50.554 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: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -552.395240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.848361 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.414 local terms energy: -139.257628 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -50.140 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: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -498.590635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.590635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.800782 (E_RNA) where: Base-Base interactions energy: -366.217 where: short stacking energy: -135.507 Base-Backbone interact. energy: -0.911 local terms energy: -132.672237 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -532.766109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.766109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.040255 (E_RNA) where: Base-Base interactions energy: -403.783 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.044 local terms energy: -129.213576 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -49.282 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: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -603.278390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.278390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525697 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.170 local terms energy: -165.262586 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -50.280 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: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -596.105002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.105002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.619748 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.048 local terms energy: -167.642997 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -50.098 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -588.520695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.520695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.663348 (E_RNA) where: Base-Base interactions energy: -437.448 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.416 local terms energy: -150.799129 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -49.797 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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -581.095044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.152325 (E_RNA) where: Base-Base interactions energy: -425.818 where: short stacking energy: -163.162 Base-Backbone interact. energy: 0.134 local terms energy: -155.468680 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -49.815 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: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -573.021870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.021870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.157652 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.013 local terms energy: -155.991012 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.896 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: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -578.182242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.483552 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.001 local terms energy: -148.605968 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -563.216019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.216019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.734084 (E_RNA) where: Base-Base interactions energy: -408.165 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.380 local terms energy: -155.189462 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -549.681422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.681422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.273821 (E_RNA) where: Base-Base interactions energy: -410.031 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.002 local terms energy: -140.240806 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.704 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: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -494.280838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.280838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.745881 (E_RNA) where: Base-Base interactions energy: -362.735 where: short stacking energy: -133.959 Base-Backbone interact. energy: 0.317 local terms energy: -133.328592 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -519.800811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.800811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.549900 (E_RNA) where: Base-Base interactions energy: -387.757 where: short stacking energy: -145.076 Base-Backbone interact. energy: -0.536 local terms energy: -133.256684 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -606.280167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.280167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.786455 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.000 local terms energy: -174.084281 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -598.211685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.211685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.502710 (E_RNA) where: Base-Base interactions energy: -436.831 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.039 local terms energy: -161.632672 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -580.078221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.078221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.117306 (E_RNA) where: Base-Base interactions energy: -430.020 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.583 local terms energy: -149.514935 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.130 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -583.369178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.369178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.553741 (E_RNA) where: Base-Base interactions energy: -426.873 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.160 local terms energy: -156.521514 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.671 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: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -568.454226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.454226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.311966 (E_RNA) where: Base-Base interactions energy: -412.622 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.030 local terms energy: -156.862325 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -569.331196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.331196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.751925 (E_RNA) where: Base-Base interactions energy: -412.350 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.000 local terms energy: -157.401004 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -48.256 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: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -562.913251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.913251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.207239 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.008 local terms energy: -144.318137 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -50.842 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -554.503382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.503382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.132116 (E_RNA) where: Base-Base interactions energy: -418.742 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.281 local terms energy: -136.454886 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -541.078326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.078326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.510559 (E_RNA) where: Base-Base interactions energy: -402.428 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.001 local terms energy: -139.081778 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -47.822 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -500.237299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.237299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.503776 (E_RNA) where: Base-Base interactions energy: -373.300 where: short stacking energy: -137.542 Base-Backbone interact. energy: 3.954 local terms energy: -132.157742 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -38.010 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -604.379984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.379984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.474826 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.130 local terms energy: -165.523534 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -47.715 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: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -597.134205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.134205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.191222 (E_RNA) where: Base-Base interactions energy: -439.511 where: short stacking energy: -174.593 Base-Backbone interact. energy: -0.001 local terms energy: -157.679953 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -51.484 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: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -578.811039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.811039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.233187 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.127 local terms energy: -154.650155 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -580.464790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.464790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.196874 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.004 local terms energy: -160.551720 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -584.626942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.626942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.755526 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.010 local terms energy: -156.548280 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.496 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: 293 Temperature: 1.150000 Total energy: -564.727154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.727154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.142526 (E_RNA) where: Base-Base interactions energy: -415.084 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.280 local terms energy: -149.778524 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -561.313795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.313795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936152 (E_RNA) where: Base-Base interactions energy: -412.330 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.010 local terms energy: -151.689316 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -556.950112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.950112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.634522 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.254 local terms energy: -147.841687 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.350 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: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -538.597609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.597609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.923402 (E_RNA) where: Base-Base interactions energy: -393.991 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.075 local terms energy: -144.857623 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -48.792 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -471.388191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.388191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.985486 (E_RNA) where: Base-Base interactions energy: -354.140 where: short stacking energy: -133.397 Base-Backbone interact. energy: -1.398 local terms energy: -117.447496 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -602.264635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.264635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.395344 (E_RNA) where: Base-Base interactions energy: -438.493 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.001 local terms energy: -163.901458 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -51.202 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -596.722047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.722047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.163780 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.560 local terms energy: -160.639760 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -52.964 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -587.489755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.489755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.680867 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.290 local terms energy: -161.148215 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -572.922607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.922607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.208872 (E_RNA) where: Base-Base interactions energy: -420.324 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.021 local terms energy: -152.864005 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -48.962 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: 294 Temperature: 1.100000 Total energy: -575.670517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.670517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.257148 (E_RNA) where: Base-Base interactions energy: -416.585 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.001 local terms energy: -159.671316 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -578.318473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.318473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.826080 (E_RNA) where: Base-Base interactions energy: -420.879 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.395 local terms energy: -157.552771 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -49.520 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: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -581.663531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.663531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.895936 (E_RNA) where: Base-Base interactions energy: -425.372 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.001 local terms energy: -157.211620 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -541.672352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.672352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960730 (E_RNA) where: Base-Base interactions energy: -398.680 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.566 local terms energy: -142.715061 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -46.790 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: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -495.074241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.074241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.157616 (E_RNA) where: Base-Base interactions energy: -362.154 where: short stacking energy: -132.422 Base-Backbone interact. energy: -0.862 local terms energy: -133.142038 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -522.784165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.784165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.276194 (E_RNA) where: Base-Base interactions energy: -399.165 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.035 local terms energy: -124.076460 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -42.496 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: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -595.526204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.045534 (E_RNA) where: Base-Base interactions energy: -437.639 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.122 local terms energy: -158.284768 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -600.836277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.836277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.285059 (E_RNA) where: Base-Base interactions energy: -436.767 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.001 local terms energy: -164.517614 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -47.658 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -593.862864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.862864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.382035 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.000 local terms energy: -162.122646 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -581.210149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626624 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.076 local terms energy: -153.542126 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -580.702032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.702032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.831868 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.036 local terms energy: -154.391342 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -48.759 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: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -569.725577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.725577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.039653 (E_RNA) where: Base-Base interactions energy: -419.480 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.001 local terms energy: -150.558204 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -560.987642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.987642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.044711 (E_RNA) where: Base-Base interactions energy: -410.129 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.004 local terms energy: -150.911770 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -47.740 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: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -540.253857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.253857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.044777 (E_RNA) where: Base-Base interactions energy: -403.734 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.004 local terms energy: -137.306432 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -506.223976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.223976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.100281 (E_RNA) where: Base-Base interactions energy: -374.750 where: short stacking energy: -134.851 Base-Backbone interact. energy: 2.323 local terms energy: -138.673689 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -37.578 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: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -531.779786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.779786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.138555 (E_RNA) where: Base-Base interactions energy: -402.474 where: short stacking energy: -155.583 Base-Backbone interact. energy: 0.080 local terms energy: -129.744894 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -46.248 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: 296 Temperature: 0.900000 Total energy: -595.150823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.150823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.326304 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -172.953 Base-Backbone interact. energy: -0.001 local terms energy: -159.144443 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.042 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: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -593.112353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.112353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.141427 (E_RNA) where: Base-Base interactions energy: -432.718 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.169 local terms energy: -160.254299 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -47.942 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: 296 Temperature: 1.000000 Total energy: -590.887961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.887961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941127 (E_RNA) where: Base-Base interactions energy: -437.704 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.001 local terms energy: -153.235725 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -575.073407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.073407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.656098 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.041 local terms energy: -155.180690 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -588.441401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.441401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.639842 (E_RNA) where: Base-Base interactions energy: -427.275 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.238 local terms energy: -161.126754 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.459 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: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -593.365709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.365709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.801734 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.125 local terms energy: -166.030022 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.040 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: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -538.870165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.870165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.575607 (E_RNA) where: Base-Base interactions energy: -393.117 where: short stacking energy: -148.410 Base-Backbone interact. energy: -0.042 local terms energy: -146.415946 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -44.335 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: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -546.203357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.203357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.478245 (E_RNA) where: Base-Base interactions energy: -408.237 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.011 local terms energy: -138.230213 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -530.857742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.857742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.142413 (E_RNA) where: Base-Base interactions energy: -398.146 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.005 local terms energy: -132.991540 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -46.405 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: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -495.497878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.497878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.200702 (E_RNA) where: Base-Base interactions energy: -363.500 where: short stacking energy: -126.112 Base-Backbone interact. energy: 4.046 local terms energy: -136.746365 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -599.198660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.198660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.435043 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.002 local terms energy: -159.435924 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -49.449 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -600.410705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.410705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.491547 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.001 local terms energy: -159.660759 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -594.463329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.463329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.107355 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.001 local terms energy: -166.466669 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -585.607443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.607443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.153206 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.001 local terms energy: -162.750541 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -578.655720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.655720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.146933 (E_RNA) where: Base-Base interactions energy: -419.014 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.000 local terms energy: -160.132452 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -571.516786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.780439 (E_RNA) where: Base-Base interactions energy: -426.728 where: short stacking energy: -163.329 Base-Backbone interact. energy: 0.433 local terms energy: -145.485367 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -543.092437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.092437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.564784 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.250 local terms energy: -140.985062 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -47.419 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: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -548.863579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.863579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.669095 (E_RNA) where: Base-Base interactions energy: -399.959 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.042 local terms energy: -149.668653 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -545.968019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.968019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.686461 (E_RNA) where: Base-Base interactions energy: -407.171 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.033 local terms energy: -139.481690 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -48.578 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: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -481.063076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.063076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.325403 (E_RNA) where: Base-Base interactions energy: -365.460 where: short stacking energy: -134.370 Base-Backbone interact. energy: -0.260 local terms energy: -115.605084 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -38.329 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: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -600.142465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.142465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.596633 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.003 local terms energy: -164.638136 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -593.522573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.522573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.601698 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.001 local terms energy: -155.854665 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -49.547 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -591.511800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.511800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.627511 (E_RNA) where: Base-Base interactions energy: -434.739 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.059 local terms energy: -156.829976 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -49.907 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: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -587.068528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.068528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.572950 (E_RNA) where: Base-Base interactions energy: -425.466 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.002 local terms energy: -162.104809 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -48.458 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: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -570.947956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.209392 (E_RNA) where: Base-Base interactions energy: -417.621 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.003 local terms energy: -153.585236 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -47.875 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: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -574.539626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.539626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.869331 (E_RNA) where: Base-Base interactions energy: -415.108 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.166 local terms energy: -160.594783 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -555.289136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.289136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.702701 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.001 local terms energy: -144.568762 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -546.359022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.359022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.971193 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.427 local terms energy: -148.122064 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -43.593 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -549.519949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.519949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.827735 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.012 local terms energy: -137.755397 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -468.768015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.768015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.502375 (E_RNA) where: Base-Base interactions energy: -343.228 where: short stacking energy: -134.361 Base-Backbone interact. energy: 0.927 local terms energy: -130.201366 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -608.938121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.938121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.264589 (E_RNA) where: Base-Base interactions energy: -447.617 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.315 local terms energy: -161.332490 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -48.304 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: 299 Temperature: 0.950000 Total energy: -596.276432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.276432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.663840 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.003 local terms energy: -156.551069 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -51.093 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: 299 Temperature: 1.000000 Total energy: -591.061740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.061740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.122779 (E_RNA) where: Base-Base interactions energy: -435.639 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.240 local terms energy: -155.243789 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -48.402 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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -582.294668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.294668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.758449 (E_RNA) where: Base-Base interactions energy: -429.585 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.635 local terms energy: -152.538570 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.704 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -578.269375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.269375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.503168 (E_RNA) where: Base-Base interactions energy: -415.218 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.148 local terms energy: -163.136704 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.352 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -563.754568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.754568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.852949 (E_RNA) where: Base-Base interactions energy: -414.677 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.002 local terms energy: -149.174505 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -47.784 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: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -574.012224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.012224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.607200 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.013 local terms energy: -152.792565 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -51.392 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: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -559.746970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.746970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104348 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.043 local terms energy: -146.172849 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -545.184927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.184927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.918442 (E_RNA) where: Base-Base interactions energy: -414.683 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.010 local terms energy: -131.224555 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -47.947 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: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -486.732790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.732790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.826735 (E_RNA) where: Base-Base interactions energy: -375.029 where: short stacking energy: -145.743 Base-Backbone interact. energy: 0.703 local terms energy: -113.501296 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -606.732432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.732432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.829971 (E_RNA) where: Base-Base interactions energy: -448.659 where: short stacking energy: -178.498 Base-Backbone interact. energy: -0.157 local terms energy: -158.014189 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -50.010 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: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -605.044986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.044986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.270844 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.043 local terms energy: -165.547758 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -51.120 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: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -585.179264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.179264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.349895 (E_RNA) where: Base-Base interactions energy: -435.539 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.157 local terms energy: -149.654066 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -49.871 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: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -594.476872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.859130 (E_RNA) where: Base-Base interactions energy: -434.262 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.041 local terms energy: -160.555856 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -49.058 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: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -573.537722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.537722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.860069 (E_RNA) where: Base-Base interactions energy: -428.636 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.001 local terms energy: -145.223422 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -49.250 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: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -573.722926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.722926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.069350 (E_RNA) where: Base-Base interactions energy: -415.838 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.004 local terms energy: -158.227301 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -51.646 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: 300 Temperature: 1.200000 Total energy: -563.742525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.742525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.147729 (E_RNA) where: Base-Base interactions energy: -423.839 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.004 local terms energy: -140.305191 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -49.138 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: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -566.966267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.966267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.415949 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.127 local terms energy: -145.670609 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -47.982 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: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -545.080275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.080275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.637292 (E_RNA) where: Base-Base interactions energy: -399.416 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.003 local terms energy: -146.218111 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -50.366 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -478.378462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.378462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.051246 (E_RNA) where: Base-Base interactions energy: -350.359 where: short stacking energy: -132.770 Base-Backbone interact. energy: 2.744 local terms energy: -134.436273 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -601.826457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.826457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.201021 (E_RNA) where: Base-Base interactions energy: -439.290 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.292 local terms energy: -162.618971 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -595.817008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.817008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.956824 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.003 local terms energy: -166.030314 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.576 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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -583.858294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.858294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.214608 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.282 local terms energy: -153.544336 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -49.870 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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -579.510384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.584309 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.003 local terms energy: -145.133755 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -580.155946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.155946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.439250 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.002 local terms energy: -150.416114 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -572.480339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.480339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824983 (E_RNA) where: Base-Base interactions energy: -417.827 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.211 local terms energy: -154.786643 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -46.800 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: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -557.884985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.884985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.379191 (E_RNA) where: Base-Base interactions energy: -415.809 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.004 local terms energy: -142.566267 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -49.464 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: 301 Temperature: 1.250000 Total energy: -567.869299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.869299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.059772 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.624 local terms energy: -154.620033 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -51.650 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -541.750149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.750149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.179201 (E_RNA) where: Base-Base interactions energy: -407.572 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.162 local terms energy: -135.500799 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -467.816742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.816742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.113747 (E_RNA) where: Base-Base interactions energy: -343.956 where: short stacking energy: -133.093 Base-Backbone interact. energy: -0.089 local terms energy: -126.069567 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 2.297 (S_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: -602.912210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.912210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.322850 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.001 local terms energy: -166.541032 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -50.255 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: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -590.398107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.398107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.733856 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.000 local terms energy: -157.535337 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -50.999 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: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -581.531203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.531203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.764752 (E_RNA) where: Base-Base interactions energy: -436.122 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.002 local terms energy: -145.641235 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -581.206357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.206357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.692532 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.001 local terms energy: -148.291208 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -47.243 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: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -567.966748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.966748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.596192 (E_RNA) where: Base-Base interactions energy: -421.261 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.001 local terms energy: -147.334314 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -580.154005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.154005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.220029 (E_RNA) where: Base-Base interactions energy: -431.032 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.041 local terms energy: -149.146887 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -48.865 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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -559.771246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.771246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169659 (E_RNA) where: Base-Base interactions energy: -410.801 where: short stacking energy: -155.483 Base-Backbone interact. energy: 0.342 local terms energy: -149.711030 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -49.663 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: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -555.237303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.237303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896790 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.002 local terms energy: -146.679869 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -543.172351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.172351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.862494 (E_RNA) where: Base-Base interactions energy: -409.778 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.117 local terms energy: -134.738059 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -484.570622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.570622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.276311 (E_RNA) where: Base-Base interactions energy: -365.192 where: short stacking energy: -132.920 Base-Backbone interact. energy: 4.796 local terms energy: -127.880643 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -608.343621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.343621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.671735 (E_RNA) where: Base-Base interactions energy: -441.461 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.125 local terms energy: -167.228662 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -597.933062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.933062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.107223 (E_RNA) where: Base-Base interactions energy: -432.119 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.000 local terms energy: -166.810098 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -594.675128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.675128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.127426 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.000 local terms energy: -163.104919 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -580.221575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.221575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.539646 (E_RNA) where: Base-Base interactions energy: -428.088 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.654 local terms energy: -151.797291 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -564.883209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.883209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220109 (E_RNA) where: Base-Base interactions energy: -409.855 where: short stacking energy: -157.597 Base-Backbone interact. energy: -0.000 local terms energy: -158.278753 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.914 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -576.481949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.481949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.023048 (E_RNA) where: Base-Base interactions energy: -427.846 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.048 local terms energy: -149.128856 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -49.851 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: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -565.123247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.123247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.542863 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -150.403 Base-Backbone interact. energy: 0.340 local terms energy: -160.301786 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -543.818947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.818947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.103178 (E_RNA) where: Base-Base interactions energy: -396.306 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.004 local terms energy: -148.873368 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -556.605344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.605344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.969453 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.124 local terms energy: -143.256591 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -49.533 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -470.190203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.190203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.404041 (E_RNA) where: Base-Base interactions energy: -348.017 where: short stacking energy: -131.969 Base-Backbone interact. energy: -0.208 local terms energy: -125.240686 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -599.584142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.584142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.868887 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.001 local terms energy: -157.260017 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -599.379688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.379688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.607154 (E_RNA) where: Base-Base interactions energy: -436.067 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.001 local terms energy: -163.539361 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -591.944047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.944047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.213425 (E_RNA) where: Base-Base interactions energy: -434.317 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.001 local terms energy: -157.895310 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.020 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -581.886355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.886355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.035875 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.123 local terms energy: -151.075176 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -49.381 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: 304 Temperature: 1.100000 Total energy: -564.984460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.984460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.176800 (E_RNA) where: Base-Base interactions energy: -410.681 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.001 local terms energy: -154.494934 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -558.145849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.145849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.568129 (E_RNA) where: Base-Base interactions energy: -408.470 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.288 local terms energy: -151.115693 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -564.072884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.072884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.567682 (E_RNA) where: Base-Base interactions energy: -410.507 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.245 local terms energy: -153.816318 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.405 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: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -556.088932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.088932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.264704 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.243 local terms energy: -147.095365 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -48.916 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: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -546.344617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.344617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.712935 (E_RNA) where: Base-Base interactions energy: -414.109 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.000 local terms energy: -132.603657 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -45.276 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -473.118334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.118334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.273323 (E_RNA) where: Base-Base interactions energy: -349.527 where: short stacking energy: -133.283 Base-Backbone interact. energy: 1.887 local terms energy: -128.633499 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -599.339749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.339749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.796261 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.002 local terms energy: -161.853849 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -590.125864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.125864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.425481 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.808 local terms energy: -156.065887 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -47.049 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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -597.855561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.855561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223976 (E_RNA) where: Base-Base interactions energy: -432.196 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.000 local terms energy: -166.028198 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -50.164 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: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -579.615676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.615676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.001981 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.165 local terms energy: -153.810433 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -578.936969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.936969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.091992 (E_RNA) where: Base-Base interactions energy: -420.982 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.001 local terms energy: -158.109247 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -48.102 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: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -568.766446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.766446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.934248 (E_RNA) where: Base-Base interactions energy: -424.197 where: short stacking energy: -163.397 Base-Backbone interact. energy: 0.354 local terms energy: -145.244505 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -553.450253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.450253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.936879 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.010 local terms energy: -148.644368 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.642 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: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -558.873659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.873659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.474603 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -161.230 Base-Backbone interact. energy: 0.839 local terms energy: -145.767161 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -546.601145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.601145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.080443 (E_RNA) where: Base-Base interactions energy: -407.103 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.004 local terms energy: -139.973404 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -45.223 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: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -472.537538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.537538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.559523 (E_RNA) where: Base-Base interactions energy: -350.119 where: short stacking energy: -127.463 Base-Backbone interact. energy: -0.237 local terms energy: -124.203534 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -596.652019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.652019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.939325 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.001 local terms energy: -157.943727 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -48.069 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: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -593.198127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.198127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.513023 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.216 local terms energy: -161.797097 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.985 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: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -581.791159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.791159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.436741 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.003 local terms energy: -155.665469 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -581.131279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.131279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.183606 (E_RNA) where: Base-Base interactions energy: -417.816 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.001 local terms energy: -163.366340 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -573.550787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.550787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.742135 (E_RNA) where: Base-Base interactions energy: -418.137 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.124 local terms energy: -155.481103 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -50.617 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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -573.416095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.416095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.740686 (E_RNA) where: Base-Base interactions energy: -420.811 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.004 local terms energy: -152.925741 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -48.282 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -563.244194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.244194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.603698 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.001 local terms energy: -145.777084 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -552.315594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.315594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.926150 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -158.643 Base-Backbone interact. energy: -0.243 local terms energy: -148.023619 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -46.249 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: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -563.643088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.643088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.012804 (E_RNA) where: Base-Base interactions energy: -418.120 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.002 local terms energy: -145.890345 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -49.669 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: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -480.739950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.739950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.006579 (E_RNA) where: Base-Base interactions energy: -354.834 where: short stacking energy: -132.701 Base-Backbone interact. energy: -0.122 local terms energy: -127.050629 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -595.643631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.643631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.902632 (E_RNA) where: Base-Base interactions energy: -441.836 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.000 local terms energy: -154.066463 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -47.263 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: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -594.188062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.188062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.380483 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.018 local terms energy: -159.164599 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -586.619330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.619330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.857021 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.261 local terms energy: -157.887494 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.686 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: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -578.821356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974896 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.000 local terms energy: -156.993286 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -567.451431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.451431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.889798 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.000 local terms energy: -152.019682 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -558.770311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.770311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.245244 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.060 local terms energy: -141.159332 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -574.361962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.361962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.604404 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.003 local terms energy: -146.111211 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -51.212 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -547.497758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.497758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.072035 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.327 local terms energy: -139.447875 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -47.349 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: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -512.948918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.948918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.441265 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -141.639 Base-Backbone interact. energy: -0.037 local terms energy: -127.225130 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -42.307 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: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -475.221656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.221656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.710721 (E_RNA) where: Base-Base interactions energy: -349.541 where: short stacking energy: -137.400 Base-Backbone interact. energy: -0.243 local terms energy: -127.927055 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 2.489 (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: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -598.690400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.690400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.886020 (E_RNA) where: Base-Base interactions energy: -436.023 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.003 local terms energy: -162.859884 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -50.871 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: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -597.341271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.341271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.660198 (E_RNA) where: Base-Base interactions energy: -433.901 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.005 local terms energy: -163.754583 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -49.625 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -594.926939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.099539 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.652 local terms energy: -158.335686 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -51.897 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: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -585.394165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.394165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.757604 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.001 local terms energy: -157.633677 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -49.995 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: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -573.963998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.963998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.587721 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.003 local terms energy: -149.123742 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -47.876 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: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -579.724606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.724606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.436942 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.415 local terms energy: -150.112785 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -47.255 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: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -556.069214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.069214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.284751 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.124 local terms energy: -154.297419 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -561.218589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.218589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.950285 (E_RNA) where: Base-Base interactions energy: -419.851 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.007 local terms energy: -142.093000 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -48.427 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -523.114726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.114726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.224835 (E_RNA) where: Base-Base interactions energy: -400.178 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.023 local terms energy: -123.024018 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -45.214 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: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -476.152017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.152017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.013057 (E_RNA) where: Base-Base interactions energy: -345.606 where: short stacking energy: -134.334 Base-Backbone interact. energy: -0.379 local terms energy: -134.027951 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -598.222808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.222808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491301 (E_RNA) where: Base-Base interactions energy: -433.744 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.260 local terms energy: -164.667910 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -598.380659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.380659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.652310 (E_RNA) where: Base-Base interactions energy: -438.010 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.244 local terms energy: -160.397483 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -605.657367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.657367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.884166 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.000 local terms energy: -168.954058 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -51.047 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: 309 Temperature: 1.050000 Total energy: -584.314458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.314458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.391578 (E_RNA) where: Base-Base interactions energy: -428.986 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.001 local terms energy: -155.404796 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -588.456440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.456440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.669677 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.001 local terms energy: -160.194489 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -49.186 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: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -575.092608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.092608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.604915 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.241 local terms energy: -151.323339 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -575.300185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.300185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.542396 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.003 local terms energy: -151.159109 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -50.828 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: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -572.314130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.207410 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.001 local terms energy: -153.619824 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -523.851834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.851834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.297355 (E_RNA) where: Base-Base interactions energy: -386.873 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.064 local terms energy: -137.360051 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -43.923 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: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -461.171731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.171731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.015915 (E_RNA) where: Base-Base interactions energy: -334.187 where: short stacking energy: -125.206 Base-Backbone interact. energy: 3.057 local terms energy: -137.886677 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 7.844 (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: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -600.284517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.284517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.608921 (E_RNA) where: Base-Base interactions energy: -439.734 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.001 local terms energy: -161.083589 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -592.635245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.635245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.915472 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.013 local terms energy: -159.474237 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -592.294699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.294699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.539325 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.001 local terms energy: -169.690025 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -578.848928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.848928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364768 (E_RNA) where: Base-Base interactions energy: -416.805 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.002 local terms energy: -162.557919 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -571.080110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.080110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.454178 (E_RNA) where: Base-Base interactions energy: -421.996 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.003 local terms energy: -149.618504 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.374 (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: 310 Temperature: 1.150000 Total energy: -576.248754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.248754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.438152 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.003 local terms energy: -152.512604 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.659 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: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -560.943704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.943704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.356300 (E_RNA) where: Base-Base interactions energy: -407.930 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.004 local terms energy: -153.422360 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -49.362 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: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -556.433323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.433323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.940759 (E_RNA) where: Base-Base interactions energy: -405.121 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.004 local terms energy: -151.857073 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -481.159227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.159227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.469137 (E_RNA) where: Base-Base interactions energy: -349.354 where: short stacking energy: -135.971 Base-Backbone interact. energy: -0.162 local terms energy: -137.952593 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 6.310 (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: 310 Temperature: 1.350000 Total energy: -527.717918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.717918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.551592 (E_RNA) where: Base-Base interactions energy: -387.752 where: short stacking energy: -151.295 Base-Backbone interact. energy: -0.007 local terms energy: -141.792625 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -44.068 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: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -602.720684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.720684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.804505 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -173.345 Base-Backbone interact. energy: -0.001 local terms energy: -165.150308 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -602.632050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.632050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.791309 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.005 local terms energy: -171.878323 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -589.270262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.270262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.818445 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.618 local terms energy: -159.500027 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -50.763 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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -582.541240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.541240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.823605 (E_RNA) where: Base-Base interactions energy: -432.009 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.003 local terms energy: -150.811937 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.840 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: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -579.768947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.768947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.128617 (E_RNA) where: Base-Base interactions energy: -415.263 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.123 local terms energy: -164.742907 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -51.389 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: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -575.353392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.353392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.742621 (E_RNA) where: Base-Base interactions energy: -419.501 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.080 local terms energy: -156.162397 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -50.181 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: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -568.204330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.204330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585143 (E_RNA) where: Base-Base interactions energy: -417.925 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.003 local terms energy: -150.657228 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.054 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: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -552.370403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.370403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671903 (E_RNA) where: Base-Base interactions energy: -401.168 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.009 local terms energy: -151.495613 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -48.615 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: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -489.477831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.477831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.644291 (E_RNA) where: Base-Base interactions energy: -368.775 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.578 local terms energy: -123.291367 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 3.166 (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: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -512.009877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.009877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.459364 (E_RNA) where: Base-Base interactions energy: -390.725 where: short stacking energy: -144.420 Base-Backbone interact. energy: -0.026 local terms energy: -121.708252 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -44.046 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -599.445470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.802807 (E_RNA) where: Base-Base interactions energy: -434.944 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.295 local terms energy: -164.564098 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -50.834 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -591.721056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.721056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.884408 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.199 local terms energy: -158.994837 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -590.622364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.622364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.077983 (E_RNA) where: Base-Base interactions energy: -431.193 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.321 local terms energy: -159.563987 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -49.611 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: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -584.137677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.137677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.352762 (E_RNA) where: Base-Base interactions energy: -423.435 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.212 local terms energy: -160.705535 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.810 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: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -586.071203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.071203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.606993 (E_RNA) where: Base-Base interactions energy: -431.070 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.000 local terms energy: -155.536286 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -47.469 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: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -575.977206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.114660 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.002 local terms energy: -153.076432 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.137 (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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -555.698909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.698909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.782134 (E_RNA) where: Base-Base interactions energy: -407.981 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.001 local terms energy: -148.800094 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -565.210643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.210643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.587437 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.002 local terms energy: -146.376488 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -48.393 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: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -474.174305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.174305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.552630 (E_RNA) where: Base-Base interactions energy: -360.388 where: short stacking energy: -129.161 Base-Backbone interact. energy: -0.182 local terms energy: -117.982130 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -510.011246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.011246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.380077 (E_RNA) where: Base-Base interactions energy: -377.162 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.304 local terms energy: -132.914651 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -46.172 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: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -606.671072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.671072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.978026 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -169.761 Base-Backbone interact. energy: -0.002 local terms energy: -166.809496 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -599.767859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.767859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.801986 (E_RNA) where: Base-Base interactions energy: -442.144 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.042 local terms energy: -157.616375 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -590.383999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.632657 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.137 local terms energy: -163.606327 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -586.394658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.394658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.607108 (E_RNA) where: Base-Base interactions energy: -428.541 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.161 local terms energy: -157.905553 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.933 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: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -584.652781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.652781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.933612 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.167 local terms energy: -154.885113 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -557.773787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.773787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194292 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.006 local terms energy: -142.304335 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -569.068633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.068633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.674564 (E_RNA) where: Base-Base interactions energy: -419.217 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.047 local terms energy: -150.968709 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -560.035419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.035419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.374971 (E_RNA) where: Base-Base interactions energy: -406.444 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.041 local terms energy: -153.889488 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -51.133 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: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -475.337361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.337361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.710255 (E_RNA) where: Base-Base interactions energy: -349.497 where: short stacking energy: -126.033 Base-Backbone interact. energy: 0.030 local terms energy: -130.243412 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -37.817 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: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -519.049831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.049831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.454484 (E_RNA) where: Base-Base interactions energy: -394.666 where: short stacking energy: -146.126 Base-Backbone interact. energy: -0.283 local terms energy: -124.505008 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -11.716 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -47.629 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: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -603.224054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.224054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.364873 (E_RNA) where: Base-Base interactions energy: -436.555 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.157 local terms energy: -166.652954 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -52.525 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: 314 Temperature: 0.950000 Total energy: -586.987954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.987954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.199893 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.001 local terms energy: -151.434712 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -47.880 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: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -589.528310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.528310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.052661 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.003 local terms energy: -163.959208 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -49.895 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: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -582.885975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.885975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.189269 (E_RNA) where: Base-Base interactions energy: -429.081 where: short stacking energy: -168.342 Base-Backbone interact. energy: 0.115 local terms energy: -154.222584 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -47.473 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: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -577.224403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.224403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.811722 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.591 local terms energy: -153.594837 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -559.944500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.944500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.107450 (E_RNA) where: Base-Base interactions energy: -410.597 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.081 local terms energy: -149.429406 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -572.910273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.910273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.054946 (E_RNA) where: Base-Base interactions energy: -428.669 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.371 local terms energy: -144.015395 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -51.085 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: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -561.110054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.110054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.288282 (E_RNA) where: Base-Base interactions energy: -407.433 where: short stacking energy: -150.421 Base-Backbone interact. energy: -0.002 local terms energy: -153.853496 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -50.259 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: 314 Temperature: 1.300000 Total energy: -519.298754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.298754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.838327 (E_RNA) where: Base-Base interactions energy: -381.254 where: short stacking energy: -140.306 Base-Backbone interact. energy: -0.235 local terms energy: -138.348854 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -42.748 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: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -465.514506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.514506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.635524 (E_RNA) where: Base-Base interactions energy: -344.416 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.127 local terms energy: -128.092103 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 7.121 (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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -599.392335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.392335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.667967 (E_RNA) where: Base-Base interactions energy: -428.676 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.127 local terms energy: -170.864459 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -598.997099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.997099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.395596 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.214 local terms energy: -160.237229 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.944 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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -585.602396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.602396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.777914 (E_RNA) where: Base-Base interactions energy: -429.829 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.239 local terms energy: -155.710052 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -579.022554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.022554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.320866 (E_RNA) where: Base-Base interactions energy: -426.246 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.002 local terms energy: -153.072931 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -49.449 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: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -575.936902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.936902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.967858 (E_RNA) where: Base-Base interactions energy: -426.179 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.853 local terms energy: -153.257361 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -583.488838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.488838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.832205 (E_RNA) where: Base-Base interactions energy: -426.369 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.010 local terms energy: -157.453254 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -553.966145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.966145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.328838 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.003 local terms energy: -126.498440 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -45.746 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: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -559.690076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.690076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.099509 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.044 local terms energy: -146.616822 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -510.976395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.976395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.340056 (E_RNA) where: Base-Base interactions energy: -385.953 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.964 local terms energy: -126.422822 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -480.334177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.334177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.192314 (E_RNA) where: Base-Base interactions energy: -368.217 where: short stacking energy: -128.609 Base-Backbone interact. energy: 0.180 local terms energy: -114.156016 where: bonds (distance) C4'-P energy: -9.216 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -606.605121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.801572 (E_RNA) where: Base-Base interactions energy: -447.806 where: short stacking energy: -176.232 Base-Backbone interact. energy: -0.001 local terms energy: -158.994338 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.461 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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -594.373632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.373632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490768 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.412 local terms energy: -157.883541 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -597.865552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.865552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.429364 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.122 local terms energy: -166.839864 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -578.242678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.242678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.504036 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.001 local terms energy: -147.774265 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -49.491 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -579.326400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824154 (E_RNA) where: Base-Base interactions energy: -427.063 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.131 local terms energy: -153.135689 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -571.464731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.464731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.515421 (E_RNA) where: Base-Base interactions energy: -426.666 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.371 local terms energy: -144.478856 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -50.093 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -564.030269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.030269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.571129 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.001 local terms energy: -144.855577 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -552.662443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.662443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.912146 (E_RNA) where: Base-Base interactions energy: -402.286 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.008 local terms energy: -153.588453 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.970 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -511.476765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.476765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.965546 (E_RNA) where: Base-Base interactions energy: -378.753 where: short stacking energy: -142.968 Base-Backbone interact. energy: -0.058 local terms energy: -133.154069 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -471.299571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.299571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.076181 (E_RNA) where: Base-Base interactions energy: -344.174 where: short stacking energy: -128.586 Base-Backbone interact. energy: -0.490 local terms energy: -130.411944 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -41.361 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: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -597.807594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.807594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.844969 (E_RNA) where: Base-Base interactions energy: -434.530 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.125 local terms energy: -163.190089 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -50.356 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: 317 Temperature: 0.950000 Total energy: -599.874798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.874798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.389844 (E_RNA) where: Base-Base interactions energy: -428.414 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.041 local terms energy: -171.934182 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -51.128 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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -591.181519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.181519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.574122 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.000 local terms energy: -159.433454 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -48.973 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -578.591559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.591559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.720055 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.002 local terms energy: -146.336058 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -571.150738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.150738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.542826 (E_RNA) where: Base-Base interactions energy: -419.873 where: short stacking energy: -164.158 Base-Backbone interact. energy: 0.061 local terms energy: -151.730844 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -579.664776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.664776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.766842 (E_RNA) where: Base-Base interactions energy: -434.203 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.041 local terms energy: -145.523071 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -48.550 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: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -562.721883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.721883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.095975 (E_RNA) where: Base-Base interactions energy: -414.329 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.001 local terms energy: -149.525196 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -567.091779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.091779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.202155 (E_RNA) where: Base-Base interactions energy: -415.053 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.001 local terms energy: -152.147980 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -48.842 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: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -529.588790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.588790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.111372 (E_RNA) where: Base-Base interactions energy: -394.178 where: short stacking energy: -146.194 Base-Backbone interact. energy: -0.403 local terms energy: -137.530265 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -473.405606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.405606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.646237 (E_RNA) where: Base-Base interactions energy: -349.730 where: short stacking energy: -131.764 Base-Backbone interact. energy: 0.324 local terms energy: -125.240445 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -610.993653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.993653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.231972 (E_RNA) where: Base-Base interactions energy: -437.460 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.004 local terms energy: -173.768181 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -51.903 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: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -590.258378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.258378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.486343 (E_RNA) where: Base-Base interactions energy: -428.966 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.320 local terms energy: -161.199688 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -47.835 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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -581.217673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.765523 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.004 local terms energy: -162.363976 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.453 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: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -582.961339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.961339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.244003 (E_RNA) where: Base-Base interactions energy: -419.970 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.000 local terms energy: -163.273727 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -578.178620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.178620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.821293 (E_RNA) where: Base-Base interactions energy: -420.460 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.001 local terms energy: -159.106233 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -572.266490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.266490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.446605 (E_RNA) where: Base-Base interactions energy: -420.176 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.007 local terms energy: -152.451238 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -564.585983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.585983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.812357 (E_RNA) where: Base-Base interactions energy: -418.408 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.001 local terms energy: -146.403757 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.011 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: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -548.393517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.393517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.896661 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.001 local terms energy: -132.718153 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -514.586050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.586050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.590967 (E_RNA) where: Base-Base interactions energy: -395.431 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.388 local terms energy: -119.772714 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -452.880024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.880024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.765543 (E_RNA) where: Base-Base interactions energy: -343.763 where: short stacking energy: -129.283 Base-Backbone interact. energy: -0.412 local terms energy: -117.590646 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 8.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -617.435895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.435895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.548441 (E_RNA) where: Base-Base interactions energy: -441.658 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.000 local terms energy: -175.890678 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.439 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: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -596.684902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.684902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.033293 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.004 local terms energy: -159.808105 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -51.180 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: 319 Temperature: 1.000000 Total energy: -592.499523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.499523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.137048 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.280 local terms energy: -163.612167 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.495 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: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -583.298347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.298347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.659601 (E_RNA) where: Base-Base interactions energy: -443.480 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.005 local terms energy: -140.175240 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -49.401 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: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -580.406314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.406314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858278 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.006 local terms energy: -150.850859 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -559.063120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.063120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.502389 (E_RNA) where: Base-Base interactions energy: -412.340 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.044 local terms energy: -147.118920 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -50.181 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: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -570.518907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.518907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.767029 (E_RNA) where: Base-Base interactions energy: -428.764 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.003 local terms energy: -143.449439 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -547.869902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.869902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.125727 (E_RNA) where: Base-Base interactions energy: -420.335 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.612 local terms energy: -127.178478 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -46.449 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -511.915582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.915582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.873618 (E_RNA) where: Base-Base interactions energy: -373.214 where: short stacking energy: -142.791 Base-Backbone interact. energy: -0.247 local terms energy: -144.412643 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -471.390052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.390052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.906623 (E_RNA) where: Base-Base interactions energy: -346.435 where: short stacking energy: -134.716 Base-Backbone interact. energy: -0.556 local terms energy: -128.915166 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -597.061832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.061832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.227329 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.016 local terms energy: -165.535591 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -598.791239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.791239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.897415 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.000 local terms energy: -160.395326 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -602.430712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.430712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.811726 (E_RNA) where: Base-Base interactions energy: -430.549 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.001 local terms energy: -172.261249 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -52.551 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: 320 Temperature: 1.050000 Total energy: -581.859070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.859070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.206982 (E_RNA) where: Base-Base interactions energy: -417.947 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.146 local terms energy: -164.114202 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -48.431 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -564.072949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.072949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.488503 (E_RNA) where: Base-Base interactions energy: -418.889 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.206 local terms energy: -145.393638 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -48.721 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: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -561.098097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.510479 (E_RNA) where: Base-Base interactions energy: -421.795 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.576 local terms energy: -139.139224 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -49.633 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: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -561.011716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.011716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.485099 (E_RNA) where: Base-Base interactions energy: -410.388 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.001 local terms energy: -151.631333 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -558.284585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.284585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.113287 (E_RNA) where: Base-Base interactions energy: -399.724 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.298 local terms energy: -159.338875 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -498.994550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.994550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.645690 (E_RNA) where: Base-Base interactions energy: -376.767 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.163 local terms energy: -122.715203 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -41.186 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: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -478.331677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.331677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.088732 (E_RNA) where: Base-Base interactions energy: -351.579 where: short stacking energy: -131.921 Base-Backbone interact. energy: 2.092 local terms energy: -134.601251 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -600.696346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.696346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.820202 (E_RNA) where: Base-Base interactions energy: -439.394 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.075 local terms energy: -161.351100 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.050 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: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -603.249457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.249457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.720384 (E_RNA) where: Base-Base interactions energy: -440.425 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.013 local terms energy: -163.282283 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -609.485077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.485077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.554469 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.306 local terms energy: -173.428921 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -50.810 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: 321 Temperature: 1.050000 Total energy: -580.777748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.777748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.041717 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.001 local terms energy: -150.278487 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -50.028 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: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -574.118211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.118211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.639707 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.008 local terms energy: -154.260565 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -49.584 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: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -570.355468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.355468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.455615 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.002 local terms energy: -151.326116 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -551.258043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.258043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.837104 (E_RNA) where: Base-Base interactions energy: -404.336 where: short stacking energy: -148.297 Base-Backbone interact. energy: -0.239 local terms energy: -147.262253 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -552.879874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.879874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.870706 (E_RNA) where: Base-Base interactions energy: -403.064 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.004 local terms energy: -150.802875 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -498.534085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.534085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.326938 (E_RNA) where: Base-Base interactions energy: -376.948 where: short stacking energy: -138.720 Base-Backbone interact. energy: -0.117 local terms energy: -124.262481 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -482.115861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.115861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.275913 (E_RNA) where: Base-Base interactions energy: -357.303 where: short stacking energy: -130.463 Base-Backbone interact. energy: -1.343 local terms energy: -125.629111 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -34.622 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: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -606.399595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.399595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.481697 (E_RNA) where: Base-Base interactions energy: -444.277 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.008 local terms energy: -162.195875 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -594.645565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.645565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.065976 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.000 local terms energy: -163.765522 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -49.946 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: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -595.217846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.217846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.629615 (E_RNA) where: Base-Base interactions energy: -432.977 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.243 local terms energy: -162.409512 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -49.730 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -588.103989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.103989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.626702 (E_RNA) where: Base-Base interactions energy: -428.106 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.588 local terms energy: -159.934033 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -577.984873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.984873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.161437 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.001 local terms energy: -151.217769 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -47.437 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: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -563.543190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.543190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.739311 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.004 local terms energy: -143.530631 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -562.847638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.847638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.063132 (E_RNA) where: Base-Base interactions energy: -413.320 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.007 local terms energy: -149.736357 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -46.619 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -550.145374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.145374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.819628 (E_RNA) where: Base-Base interactions energy: -410.964 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.157 local terms energy: -139.698125 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -48.664 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -480.695972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.695972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.923953 (E_RNA) where: Base-Base interactions energy: -362.238 where: short stacking energy: -144.218 Base-Backbone interact. energy: -0.452 local terms energy: -121.232981 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -39.558 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -469.361789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.361789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.008819 (E_RNA) where: Base-Base interactions energy: -345.749 where: short stacking energy: -135.348 Base-Backbone interact. energy: -0.694 local terms energy: -125.565797 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -597.194779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.194779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.416440 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.005 local terms energy: -170.775644 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -49.818 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: 323 Temperature: 0.950000 Total energy: -603.402317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.402317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.770300 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.001 local terms energy: -169.662933 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -51.619 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: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -593.437888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.437888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.594836 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.290 local terms energy: -163.361990 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.038 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: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -581.663581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.663581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.972534 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.000 local terms energy: -154.556238 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -582.418058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.418058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.573878 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.412 local terms energy: -154.500571 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -50.017 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: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -569.894263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.894263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.397739 (E_RNA) where: Base-Base interactions energy: -419.130 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.001 local terms energy: -151.267450 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -48.698 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: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -552.486025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.486025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.749571 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.060 local terms energy: -138.618796 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -561.355980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.355980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.029270 (E_RNA) where: Base-Base interactions energy: -412.725 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.006 local terms energy: -149.298722 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.443 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: 323 Temperature: 1.300000 Total energy: -480.870626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.870626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.060898 (E_RNA) where: Base-Base interactions energy: -355.498 where: short stacking energy: -131.490 Base-Backbone interact. energy: -0.277 local terms energy: -128.285595 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -478.645034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.645034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.563657 (E_RNA) where: Base-Base interactions energy: -353.387 where: short stacking energy: -131.936 Base-Backbone interact. energy: 2.028 local terms energy: -130.204274 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -605.601739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.601739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.883120 (E_RNA) where: Base-Base interactions energy: -443.368 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.082 local terms energy: -162.432649 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -604.205915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.205915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.581546 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.280 local terms energy: -163.996551 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -49.013 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: 324 Temperature: 1.000000 Total energy: -601.184665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.738395 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.000 local terms energy: -163.400181 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -50.255 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: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -592.521517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.521517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.809897 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.011 local terms energy: -161.973761 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -576.052778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.052778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.614107 (E_RNA) where: Base-Base interactions energy: -415.564 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.001 local terms energy: -161.048517 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -565.945742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.945742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.093809 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.002 local terms energy: -150.082103 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -51.670 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: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -574.918083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.918083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.203036 (E_RNA) where: Base-Base interactions energy: -416.837 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.002 local terms energy: -158.364859 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -47.545 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: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -547.699577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.699577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.076359 (E_RNA) where: Base-Base interactions energy: -402.901 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.001 local terms energy: -146.572235 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -477.114194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.114194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.997359 (E_RNA) where: Base-Base interactions energy: -358.453 where: short stacking energy: -135.687 Base-Backbone interact. energy: -0.112 local terms energy: -122.432009 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 3.883 (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: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -462.591061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.591061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.893522 (E_RNA) where: Base-Base interactions energy: -344.566 where: short stacking energy: -132.004 Base-Backbone interact. energy: -0.170 local terms energy: -121.158151 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -605.532002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.532002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.761767 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.001 local terms energy: -165.582902 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -603.814811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.814811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.892348 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.000 local terms energy: -164.143025 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -596.991322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.659491 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -169.566 Base-Backbone interact. energy: 0.567 local terms energy: -163.858143 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -585.350724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.350724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.590623 (E_RNA) where: Base-Base interactions energy: -435.100 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.003 local terms energy: -150.487576 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -572.902494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.902494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.157360 (E_RNA) where: Base-Base interactions energy: -426.342 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.005 local terms energy: -146.810268 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -49.897 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: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -574.153784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.153784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.546868 (E_RNA) where: Base-Base interactions energy: -419.730 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.241 local terms energy: -154.575916 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.490 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: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -555.791923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.791923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.404307 (E_RNA) where: Base-Base interactions energy: -406.786 where: short stacking energy: -154.359 Base-Backbone interact. energy: -0.005 local terms energy: -149.613337 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -48.126 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: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -486.206588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.206588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.091806 (E_RNA) where: Base-Base interactions energy: -373.785 where: short stacking energy: -138.341 Base-Backbone interact. energy: -0.182 local terms energy: -114.124682 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -37.653 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: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -560.198112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.198112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.590563 (E_RNA) where: Base-Base interactions energy: -415.301 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.002 local terms energy: -145.288031 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -46.418 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -469.113068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.113068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.483536 (E_RNA) where: Base-Base interactions energy: -350.580 where: short stacking energy: -128.321 Base-Backbone interact. energy: -0.032 local terms energy: -120.871571 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -598.169914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.169914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.397604 (E_RNA) where: Base-Base interactions energy: -435.640 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.172 local terms energy: -162.585078 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -51.175 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: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -600.542767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.542767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.560382 (E_RNA) where: Base-Base interactions energy: -440.962 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.238 local terms energy: -159.359925 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -594.751117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.751117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.915562 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.003 local terms energy: -167.356293 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -573.358323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.358323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.925541 (E_RNA) where: Base-Base interactions energy: -421.417 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.225 local terms energy: -152.283436 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -581.522666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.522666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.825505 (E_RNA) where: Base-Base interactions energy: -425.814 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.292 local terms energy: -155.719411 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -48.743 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: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -563.803831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.803831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099353 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.004 local terms energy: -152.519198 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.243 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: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -564.960639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.960639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.118798 (E_RNA) where: Base-Base interactions energy: -407.926 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.292 local terms energy: -156.900861 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -50.867 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: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -506.228435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.228435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.923026 (E_RNA) where: Base-Base interactions energy: -380.127 where: short stacking energy: -137.303 Base-Backbone interact. energy: 0.335 local terms energy: -128.131132 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -544.990652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.990652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.204190 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.001 local terms energy: -135.334891 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -49.455 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -454.160811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.160811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.556468 (E_RNA) where: Base-Base interactions energy: -326.091 where: short stacking energy: -127.441 Base-Backbone interact. energy: -0.032 local terms energy: -130.433673 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -610.192864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.192864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.307615 (E_RNA) where: Base-Base interactions energy: -447.710 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.292 local terms energy: -162.305704 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -594.005219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.005219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268295 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.001 local terms energy: -161.488194 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -51.109 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -599.545128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.545128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.945546 (E_RNA) where: Base-Base interactions energy: -437.948 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.245 local terms energy: -161.752833 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.221 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: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -588.973840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.973840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.255970 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.005 local terms energy: -161.639063 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.169 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: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -585.728228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.728228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.935141 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.159 local terms energy: -154.650096 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.591 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: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -570.881632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.881632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.083808 (E_RNA) where: Base-Base interactions energy: -422.819 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.003 local terms energy: -148.261072 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -48.681 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: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -555.284630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.284630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.843076 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.007 local terms energy: -136.485048 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -47.850 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: 327 Temperature: 1.250000 Total energy: -559.267930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.267930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.639664 (E_RNA) where: Base-Base interactions energy: -404.093 where: short stacking energy: -154.713 Base-Backbone interact. energy: -0.002 local terms energy: -155.544975 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.772 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: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -484.040213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.040213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.428091 (E_RNA) where: Base-Base interactions energy: -363.489 where: short stacking energy: -143.696 Base-Backbone interact. energy: 0.809 local terms energy: -128.748013 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -463.053258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.053258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.510587 (E_RNA) where: Base-Base interactions energy: -352.926 where: short stacking energy: -127.292 Base-Backbone interact. energy: -0.864 local terms energy: -112.720623 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -605.450139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.450139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.794358 (E_RNA) where: Base-Base interactions energy: -434.136 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.156 local terms energy: -171.501863 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.875 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -604.214004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.214004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.554932 (E_RNA) where: Base-Base interactions energy: -432.625 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.610 local terms energy: -171.320186 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -51.485 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: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -596.444314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.444314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.769580 (E_RNA) where: Base-Base interactions energy: -430.645 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.009 local terms energy: -166.159056 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -598.794671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.794671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.121404 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.027 local terms energy: -165.360355 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -579.386971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.386971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.654404 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.042 local terms energy: -151.918056 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.222 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: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -580.136089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.136089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370169 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.360 local terms energy: -150.477302 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -568.808421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.808421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.994124 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.002 local terms energy: -155.294896 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -534.429481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.429481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.668443 (E_RNA) where: Base-Base interactions energy: -407.087 where: short stacking energy: -148.317 Base-Backbone interact. energy: -0.068 local terms energy: -127.513090 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -47.214 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: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -468.958255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.958255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.986893 (E_RNA) where: Base-Base interactions energy: -353.077 where: short stacking energy: -123.309 Base-Backbone interact. energy: 2.392 local terms energy: -119.301939 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -449.895281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.895281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.731579 (E_RNA) where: Base-Base interactions energy: -333.730 where: short stacking energy: -120.851 Base-Backbone interact. energy: 0.655 local terms energy: -120.554413 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -599.194456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.194456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.399794 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.242 local terms energy: -163.432984 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -51.215 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: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -600.674731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.674731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.898571 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.001 local terms energy: -161.840853 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -49.756 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: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -589.716366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.716366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.130921 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.002 local terms energy: -156.279072 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.722 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: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -579.184699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.184699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332149 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.051 local terms energy: -154.423898 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -50.569 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: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -583.803494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.803494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.321035 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.004 local terms energy: -152.046341 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -49.664 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: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -568.893204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.893204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346353 (E_RNA) where: Base-Base interactions energy: -417.143 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.632 local terms energy: -151.571264 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.706 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: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -571.843226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.843226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589483 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.575 local terms energy: -155.053856 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -522.053818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.053818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.170913 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.166 local terms energy: -123.666681 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -45.699 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: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -490.242388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.242388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.886995 (E_RNA) where: Base-Base interactions energy: -372.815 where: short stacking energy: -133.109 Base-Backbone interact. energy: -0.531 local terms energy: -118.540724 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -458.909135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.909135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.442124 (E_RNA) where: Base-Base interactions energy: -342.348 where: short stacking energy: -125.246 Base-Backbone interact. energy: -0.343 local terms energy: -118.884056 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -599.909903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.909903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.088810 (E_RNA) where: Base-Base interactions energy: -440.060 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.047 local terms energy: -159.981926 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -51.233 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: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -593.000689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.000689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.491754 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.291 local terms energy: -155.666947 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -584.705265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.705265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916127 (E_RNA) where: Base-Base interactions energy: -432.316 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.002 local terms energy: -152.598725 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -47.538 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: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -583.839151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.839151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.291673 (E_RNA) where: Base-Base interactions energy: -424.199 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.248 local terms energy: -161.967399 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -574.510030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.510030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.891282 (E_RNA) where: Base-Base interactions energy: -425.772 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.251 local terms energy: -148.867739 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.612 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: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -569.754032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.754032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.984877 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.001 local terms energy: -150.561855 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -566.323773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.323773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.538308 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.007 local terms energy: -146.823496 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -48.354 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: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -515.162382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.162382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.646806 (E_RNA) where: Base-Base interactions energy: -368.627 where: short stacking energy: -143.571 Base-Backbone interact. energy: -0.001 local terms energy: -148.019194 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -44.070 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: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -489.770517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.770517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.666091 (E_RNA) where: Base-Base interactions energy: -373.642 where: short stacking energy: -130.700 Base-Backbone interact. energy: -0.160 local terms energy: -116.864090 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -457.765076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.765076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.439575 (E_RNA) where: Base-Base interactions energy: -342.320 where: short stacking energy: -134.068 Base-Backbone interact. energy: -0.738 local terms energy: -118.927242 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -607.868561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.868561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.114494 (E_RNA) where: Base-Base interactions energy: -437.995 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.001 local terms energy: -170.119116 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -599.896951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.896951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.187948 (E_RNA) where: Base-Base interactions energy: -441.826 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.002 local terms energy: -158.359741 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.740 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: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -589.578741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.578741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.835726 (E_RNA) where: Base-Base interactions energy: -433.685 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.000 local terms energy: -156.150728 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -584.781184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.781184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.829373 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.004 local terms energy: -148.835827 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -48.485 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: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -576.697570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.697570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.780047 (E_RNA) where: Base-Base interactions energy: -419.981 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.002 local terms energy: -156.797049 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -568.910844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.910844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.105740 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.002 local terms energy: -149.051902 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -48.225 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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -557.862238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.862238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.301394 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.123 local terms energy: -131.002510 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -507.174205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.174205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.990900 (E_RNA) where: Base-Base interactions energy: -377.949 where: short stacking energy: -137.692 Base-Backbone interact. energy: 0.390 local terms energy: -130.431652 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -524.682928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.682928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.604278 (E_RNA) where: Base-Base interactions energy: -384.462 where: short stacking energy: -146.366 Base-Backbone interact. energy: -0.005 local terms energy: -141.137673 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -41.665 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: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -474.784321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.784321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.169526 (E_RNA) where: Base-Base interactions energy: -356.271 where: short stacking energy: -140.098 Base-Backbone interact. energy: -0.312 local terms energy: -122.586876 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -595.449469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.449469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.994750 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.156 local terms energy: -158.921119 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -49.040 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: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -597.301515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.301515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.485177 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.002 local terms energy: -166.561715 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -51.856 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -589.922882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.922882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.011033 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.018 local terms energy: -152.182936 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -587.564684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.564684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.684108 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.042 local terms energy: -158.215391 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -577.204383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.477360 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.006 local terms energy: -147.276057 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -48.231 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: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -568.119476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.119476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.292750 (E_RNA) where: Base-Base interactions energy: -415.725 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.009 local terms energy: -152.558983 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -567.861640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.861640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.103376 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.001 local terms energy: -140.244304 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -50.135 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: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -504.044599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.044599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.376910 (E_RNA) where: Base-Base interactions energy: -372.685 where: short stacking energy: -133.912 Base-Backbone interact. energy: 1.090 local terms energy: -133.781970 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -504.838832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.838832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.373129 (E_RNA) where: Base-Base interactions energy: -364.461 where: short stacking energy: -128.993 Base-Backbone interact. energy: -0.002 local terms energy: -140.910612 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -45.381 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: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -450.900233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.900233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.376872 (E_RNA) where: Base-Base interactions energy: -331.550 where: short stacking energy: -106.256 Base-Backbone interact. energy: -0.043 local terms energy: -122.841604 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -598.503753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.503753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.657543 (E_RNA) where: Base-Base interactions energy: -438.888 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.000 local terms energy: -159.769441 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -597.544598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.544598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.745174 (E_RNA) where: Base-Base interactions energy: -436.723 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.001 local terms energy: -161.021749 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -49.419 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: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -586.929922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.929922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.220575 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.041 local terms energy: -149.899272 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -577.030746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.030746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.488037 (E_RNA) where: Base-Base interactions energy: -428.427 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.157 local terms energy: -148.904195 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -572.898558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.898558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.105724 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.041 local terms energy: -147.466470 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -49.702 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: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -564.013410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.013410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.093167 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.004 local terms energy: -144.024337 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -49.391 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: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -562.951865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.951865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.528114 (E_RNA) where: Base-Base interactions energy: -410.167 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.001 local terms energy: -155.230763 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -544.733307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.733307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.288572 (E_RNA) where: Base-Base interactions energy: -405.588 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.076 local terms energy: -139.625246 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -45.204 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: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -492.953780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.953780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.776970 (E_RNA) where: Base-Base interactions energy: -365.339 where: short stacking energy: -137.264 Base-Backbone interact. energy: 1.613 local terms energy: -130.050887 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -436.158015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.158015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.291269 (E_RNA) where: Base-Base interactions energy: -315.071 where: short stacking energy: -115.335 Base-Backbone interact. energy: -0.009 local terms energy: -126.211865 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -605.656662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.656662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.061020 (E_RNA) where: Base-Base interactions energy: -441.683 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.001 local terms energy: -164.377662 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.768 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: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -595.192377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.192377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.540136 (E_RNA) where: Base-Base interactions energy: -433.590 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.241 local terms energy: -161.708853 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -48.741 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: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -594.257377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696522 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.124 local terms energy: -167.761312 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -48.510 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: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -584.189790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.189790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.359057 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.289 local terms energy: -159.308457 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.294 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: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -573.609405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.609405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.896776 (E_RNA) where: Base-Base interactions energy: -415.982 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.009 local terms energy: -157.905731 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -47.791 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: 334 Temperature: 1.150000 Total energy: -566.321630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.321630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.686083 (E_RNA) where: Base-Base interactions energy: -422.645 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.001 local terms energy: -144.039531 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -46.735 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: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -550.863022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.863022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.022012 (E_RNA) where: Base-Base interactions energy: -408.984 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.000 local terms energy: -142.127025 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -537.236377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.236377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.596437 (E_RNA) where: Base-Base interactions energy: -411.965 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.001 local terms energy: -125.629489 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -46.601 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: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -471.009716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.009716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.578172 (E_RNA) where: Base-Base interactions energy: -355.679 where: short stacking energy: -123.913 Base-Backbone interact. energy: -0.004 local terms energy: -117.894968 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 2.568 (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: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -476.867317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.867317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.413149 (E_RNA) where: Base-Base interactions energy: -350.923 where: short stacking energy: -115.714 Base-Backbone interact. energy: -0.315 local terms energy: -126.175267 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -609.031742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.031742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.085088 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.000 local terms energy: -173.190024 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -596.621173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.970899 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.001 local terms energy: -161.155351 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.620 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: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -588.917684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.917684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184729 (E_RNA) where: Base-Base interactions energy: -434.781 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.001 local terms energy: -154.403023 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.371 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: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -586.833468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.833468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.992007 (E_RNA) where: Base-Base interactions energy: -431.760 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.012 local terms energy: -155.220235 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -49.690 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: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -582.722673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.722673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.032716 (E_RNA) where: Base-Base interactions energy: -426.199 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.015 local terms energy: -156.818399 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -51.958 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: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -570.580935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.580935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.925498 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.001 local terms energy: -142.109314 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -48.645 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -572.581268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.581268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.857076 (E_RNA) where: Base-Base interactions energy: -410.717 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.634 local terms energy: -161.506152 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -49.334 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: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -552.079652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.079652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.405269 (E_RNA) where: Base-Base interactions energy: -399.890 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.284 local terms energy: -152.230966 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -47.222 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: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -478.405598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.405598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.290394 (E_RNA) where: Base-Base interactions energy: -345.565 where: short stacking energy: -135.974 Base-Backbone interact. energy: -0.123 local terms energy: -136.602050 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 3.885 (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: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -457.644821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.644821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.088024 (E_RNA) where: Base-Base interactions energy: -338.057 where: short stacking energy: -127.226 Base-Backbone interact. energy: 1.367 local terms energy: -122.398228 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -604.278697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.278697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.415440 (E_RNA) where: Base-Base interactions energy: -434.557 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.587 local terms energy: -169.271816 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -51.069 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: 336 Temperature: 0.950000 Total energy: -600.698114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.698114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.905836 (E_RNA) where: Base-Base interactions energy: -427.699 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.001 local terms energy: -173.286396 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -598.447142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.447142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.640273 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.000 local terms energy: -157.398652 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -586.327900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.327900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.608661 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.239 local terms energy: -154.033477 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.872 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: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -575.738444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.738444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.085824 (E_RNA) where: Base-Base interactions energy: -423.247 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.167 local terms energy: -152.671306 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -49.939 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: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -555.018553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.018553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.349250 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.007 local terms energy: -135.806620 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -48.829 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: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -577.608704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.608704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.923576 (E_RNA) where: Base-Base interactions energy: -417.694 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.297 local terms energy: -160.204724 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -546.406680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.406680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.825458 (E_RNA) where: Base-Base interactions energy: -396.646 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.046 local terms energy: -150.133740 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -47.647 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: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -466.526242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.526242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.573695 (E_RNA) where: Base-Base interactions energy: -355.265 where: short stacking energy: -121.921 Base-Backbone interact. energy: -0.255 local terms energy: -118.053091 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -481.369705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.369705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.415652 (E_RNA) where: Base-Base interactions energy: -356.154 where: short stacking energy: -129.423 Base-Backbone interact. energy: 0.784 local terms energy: -129.045539 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -602.612795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.612795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.737726 (E_RNA) where: Base-Base interactions energy: -438.754 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.001 local terms energy: -164.231355 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -604.233878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.233878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.396287 (E_RNA) where: Base-Base interactions energy: -434.823 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.000 local terms energy: -169.572589 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -51.948 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: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -592.071634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.071634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.148810 (E_RNA) where: Base-Base interactions energy: -441.257 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.001 local terms energy: -150.903220 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -580.796725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.796725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.007898 (E_RNA) where: Base-Base interactions energy: -425.057 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.001 local terms energy: -155.950536 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -588.461525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.461525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.499533 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.001 local terms energy: -155.638926 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -567.133705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.133705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.636254 (E_RNA) where: Base-Base interactions energy: -422.536 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.010 local terms energy: -145.089986 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -50.383 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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -545.919299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.919299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.560716 (E_RNA) where: Base-Base interactions energy: -401.985 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.897 local terms energy: -143.678443 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -467.746565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.746565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.071830 (E_RNA) where: Base-Base interactions energy: -346.312 where: short stacking energy: -127.216 Base-Backbone interact. energy: 1.154 local terms energy: -123.913258 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -34.507 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: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -538.466423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.466423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.096791 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.152 local terms energy: -146.972379 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -46.792 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: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -468.058137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.058137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.791563 (E_RNA) where: Base-Base interactions energy: -342.605 where: short stacking energy: -129.387 Base-Backbone interact. energy: 0.553 local terms energy: -128.739449 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -34.810 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: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -607.483705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.483705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.618113 (E_RNA) where: Base-Base interactions energy: -437.585 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.002 local terms energy: -170.031797 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -582.596394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.596394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.733109 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.001 local terms energy: -156.396271 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -587.417653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.417653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.491546 (E_RNA) where: Base-Base interactions energy: -430.168 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.044 local terms energy: -157.860393 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -584.942299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.942299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.214756 (E_RNA) where: Base-Base interactions energy: -431.578 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.003 local terms energy: -153.633794 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -47.484 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: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -580.288887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.288887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.839467 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.001 local terms energy: -154.902856 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -564.402993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.402993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.848342 (E_RNA) where: Base-Base interactions energy: -415.928 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.001 local terms energy: -148.919857 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -553.302025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.302025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.833848 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.577 local terms energy: -149.010417 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -47.993 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: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -480.061400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.061400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.647890 (E_RNA) where: Base-Base interactions energy: -355.634 where: short stacking energy: -127.959 Base-Backbone interact. energy: 3.153 local terms energy: -130.167575 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -531.461201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.461201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.026847 (E_RNA) where: Base-Base interactions energy: -397.040 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.283 local terms energy: -134.703318 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -46.533 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: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -459.911644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.911644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.017773 (E_RNA) where: Base-Base interactions energy: -336.170 where: short stacking energy: -125.567 Base-Backbone interact. energy: -0.009 local terms energy: -127.838752 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -611.657750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.657750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.778161 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.001 local terms energy: -171.884384 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -51.474 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: 339 Temperature: 0.950000 Total energy: -579.694127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.694127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.840102 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.001 local terms energy: -145.432057 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -590.763885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.763885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.167825 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.578 local terms energy: -158.856389 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -590.383133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.874778 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.001 local terms energy: -160.893075 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -50.355 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: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -582.282608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.282608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.791901 (E_RNA) where: Base-Base interactions energy: -425.529 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.004 local terms energy: -157.258819 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -49.332 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: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -568.538103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.538103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.906903 (E_RNA) where: Base-Base interactions energy: -417.205 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.002 local terms energy: -151.699838 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -562.678964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.678964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.902934 (E_RNA) where: Base-Base interactions energy: -417.237 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.124 local terms energy: -146.538121 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -543.797456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.797456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.188672 (E_RNA) where: Base-Base interactions energy: -400.461 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.008 local terms energy: -143.719150 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -47.287 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: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -462.445087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.445087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.936827 (E_RNA) where: Base-Base interactions energy: -346.255 where: short stacking energy: -134.948 Base-Backbone interact. energy: -0.552 local terms energy: -119.129315 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 3.492 (S_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: 339 Temperature: 1.350000 Total energy: -481.231828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.231828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.242399 (E_RNA) where: Base-Base interactions energy: -347.686 where: short stacking energy: -125.283 Base-Backbone interact. energy: 0.162 local terms energy: -135.718408 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -601.736631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.736631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.286250 (E_RNA) where: Base-Base interactions energy: -432.760 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.711 local terms energy: -168.815382 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -590.662919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.950088 (E_RNA) where: Base-Base interactions energy: -422.667 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.438 local terms energy: -167.882210 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.287 (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: 340 Temperature: 1.000000 Total energy: -597.214259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.214259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.472940 (E_RNA) where: Base-Base interactions energy: -429.597 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.212 local terms energy: -167.663648 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -50.087 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: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -583.101015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.101015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.656627 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.003 local terms energy: -148.797408 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -584.689250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.689250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918093 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.001 local terms energy: -154.790466 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -48.671 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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -573.751730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.062861 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.001 local terms energy: -151.440922 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -50.984 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: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -562.945094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.945094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.461014 (E_RNA) where: Base-Base interactions energy: -409.747 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.003 local terms energy: -156.793625 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -552.503592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.503592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.958780 (E_RNA) where: Base-Base interactions energy: -423.104 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.003 local terms energy: -129.852404 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -464.351058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.351058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.799192 (E_RNA) where: Base-Base interactions energy: -352.512 where: short stacking energy: -137.400 Base-Backbone interact. energy: -0.213 local terms energy: -115.074118 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -462.343612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.343612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.145063 (E_RNA) where: Base-Base interactions energy: -343.236 where: short stacking energy: -127.178 Base-Backbone interact. energy: 2.124 local terms energy: -124.033115 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -610.499090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.499090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.819095 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -175.677 Base-Backbone interact. energy: -0.004 local terms energy: -169.511573 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -597.190013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.190013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.642576 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.003 local terms energy: -165.186372 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -585.185171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.185171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237682 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.043 local terms energy: -162.828940 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -583.228100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.228100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.483586 (E_RNA) where: Base-Base interactions energy: -424.658 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.298 local terms energy: -158.527735 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -571.259900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.259900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.414954 (E_RNA) where: Base-Base interactions energy: -414.805 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.003 local terms energy: -156.607184 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -48.071 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -569.186055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.186055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.697060 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.027 local terms energy: -148.276235 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -48.484 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: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -571.335764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.335764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.823551 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.430 local terms energy: -154.934214 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -49.997 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: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -552.532057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.532057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.844308 (E_RNA) where: Base-Base interactions energy: -414.116 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.004 local terms energy: -138.724444 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -48.304 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: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -463.414451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.414451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.596742 (E_RNA) where: Base-Base interactions energy: -336.033 where: short stacking energy: -121.414 Base-Backbone interact. energy: 1.324 local terms energy: -131.887537 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -482.535541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.535541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.096250 (E_RNA) where: Base-Base interactions energy: -352.954 where: short stacking energy: -135.297 Base-Backbone interact. energy: -0.058 local terms energy: -133.084447 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -601.090567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.438759 (E_RNA) where: Base-Base interactions energy: -446.209 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.003 local terms energy: -155.227518 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -51.226 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -592.348244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.348244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.432703 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.042 local terms energy: -154.295873 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -46.704 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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -590.790786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.790786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.910251 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.001 local terms energy: -158.126735 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -583.129973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.129973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.232961 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.001 local terms energy: -158.071483 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -578.009720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.009720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.094082 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.004 local terms energy: -148.707387 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -47.052 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: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -569.193577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.193577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.316084 (E_RNA) where: Base-Base interactions energy: -422.114 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.001 local terms energy: -147.201115 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.763 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: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -552.743353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.743353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.983234 (E_RNA) where: Base-Base interactions energy: -413.897 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.011 local terms energy: -139.241004 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -562.956197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.956197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.349382 (E_RNA) where: Base-Base interactions energy: -402.496 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.813 local terms energy: -160.040454 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.996 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: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -480.682175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.682175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.678420 (E_RNA) where: Base-Base interactions energy: -361.992 where: short stacking energy: -133.210 Base-Backbone interact. energy: 0.383 local terms energy: -122.068815 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 2.996 (S_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: 342 Temperature: 1.350000 Total energy: -463.758626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.758626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.129514 (E_RNA) where: Base-Base interactions energy: -335.264 where: short stacking energy: -121.234 Base-Backbone interact. energy: -0.113 local terms energy: -130.752621 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -598.818897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.818897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.888960 (E_RNA) where: Base-Base interactions energy: -442.481 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.001 local terms energy: -156.407268 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -606.609010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.609010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.719140 (E_RNA) where: Base-Base interactions energy: -450.807 where: short stacking energy: -174.448 Base-Backbone interact. energy: -0.001 local terms energy: -155.911016 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -48.607 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: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -589.890672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.890672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.173785 (E_RNA) where: Base-Base interactions energy: -426.008 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.046 local terms energy: -164.119857 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -49.824 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: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -578.230804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.230804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.622374 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -156.296 Base-Backbone interact. energy: -0.001 local terms energy: -165.643290 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.695 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: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -572.473444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.473444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.987388 (E_RNA) where: Base-Base interactions energy: -418.527 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.007 local terms energy: -155.056688 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -571.974213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.974213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.496658 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.003 local terms energy: -148.625486 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -566.395174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.395174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.063061 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.217 local terms energy: -146.632695 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -551.487691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.074305 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.001 local terms energy: -147.178944 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -48.135 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -489.646530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.646530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.306744 (E_RNA) where: Base-Base interactions energy: -356.428 where: short stacking energy: -132.933 Base-Backbone interact. energy: 1.632 local terms energy: -135.511006 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -36.280 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: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -454.365870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.365870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.771118 (E_RNA) where: Base-Base interactions energy: -334.661 where: short stacking energy: -131.246 Base-Backbone interact. energy: 0.879 local terms energy: -123.988734 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -603.798359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.798359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.312530 (E_RNA) where: Base-Base interactions energy: -437.290 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.001 local terms energy: -167.022254 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -48.551 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: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -598.841053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.018092 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.001 local terms energy: -160.238857 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -584.998370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.998370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.289355 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.002 local terms energy: -155.519083 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -578.050039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450903 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.248 local terms energy: -154.927271 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -47.598 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: 344 Temperature: 1.100000 Total energy: -579.569810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.569810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.847294 (E_RNA) where: Base-Base interactions energy: -427.913 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.157 local terms energy: -151.777854 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.719 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: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -575.075202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.075202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.181608 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.580 local terms energy: -151.596445 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -47.431 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: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -554.934901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.934901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.058518 (E_RNA) where: Base-Base interactions energy: -408.937 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.180 local terms energy: -145.941427 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -49.797 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: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -561.793800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.793800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.001665 (E_RNA) where: Base-Base interactions energy: -417.098 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.364 local terms energy: -144.538971 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -47.140 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: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -479.923139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.923139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.714171 (E_RNA) where: Base-Base interactions energy: -358.808 where: short stacking energy: -123.854 Base-Backbone interact. energy: 0.895 local terms energy: -122.801095 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -37.664 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: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -475.503893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.503893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.467067 (E_RNA) where: Base-Base interactions energy: -359.532 where: short stacking energy: -132.761 Base-Backbone interact. energy: -0.144 local terms energy: -121.791238 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -36.579 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: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -602.624540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.624540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.311356 (E_RNA) where: Base-Base interactions energy: -439.304 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.041 local terms energy: -163.966602 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.102 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: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -599.054846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.054846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.265410 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -172.510 Base-Backbone interact. energy: -0.122 local terms energy: -161.493434 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -51.620 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: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -589.190464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.190464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.390891 (E_RNA) where: Base-Base interactions energy: -435.395 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.041 local terms energy: -153.955363 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.683 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: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -587.861068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.861068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.986639 (E_RNA) where: Base-Base interactions energy: -435.925 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.001 local terms energy: -152.143896 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -576.541986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.541986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.938198 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.002 local terms energy: -140.980438 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -565.015038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.015038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.563543 (E_RNA) where: Base-Base interactions energy: -423.384 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.001 local terms energy: -142.178528 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -45.592 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -563.636511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.097278 (E_RNA) where: Base-Base interactions energy: -421.865 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.156 local terms energy: -142.076206 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -555.079149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.079149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.645669 (E_RNA) where: Base-Base interactions energy: -405.330 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.576 local terms energy: -151.901383 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -483.023757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.023757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.696860 (E_RNA) where: Base-Base interactions energy: -361.124 where: short stacking energy: -133.350 Base-Backbone interact. energy: 1.805 local terms energy: -124.378036 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -36.493 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: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -467.627190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.627190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.465798 (E_RNA) where: Base-Base interactions energy: -346.665 where: short stacking energy: -125.324 Base-Backbone interact. energy: 0.932 local terms energy: -123.732772 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -601.813397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.813397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.448395 (E_RNA) where: Base-Base interactions energy: -437.080 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.001 local terms energy: -165.367695 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -50.928 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: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -601.422288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.422288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.618019 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.123 local terms energy: -169.342083 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -51.078 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: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -582.411417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.411417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.744157 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.005 local terms energy: -152.229639 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -586.988932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.988932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.507634 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.001 local terms energy: -161.311525 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -52.105 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: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -576.119550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.119550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.540070 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.313 local terms energy: -157.758548 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.858 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: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -566.420947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.420947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.917247 (E_RNA) where: Base-Base interactions energy: -423.009 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.001 local terms energy: -143.907959 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -48.577 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: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -565.301591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.301591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336388 (E_RNA) where: Base-Base interactions energy: -408.837 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.046 local terms energy: -158.481975 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -566.682209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.682209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.431578 (E_RNA) where: Base-Base interactions energy: -408.119 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.000 local terms energy: -159.312177 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -487.912678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.912678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.530041 (E_RNA) where: Base-Base interactions energy: -358.122 where: short stacking energy: -133.922 Base-Backbone interact. energy: -0.081 local terms energy: -131.326339 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -459.552605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.552605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.987349 (E_RNA) where: Base-Base interactions energy: -339.997 where: short stacking energy: -122.151 Base-Backbone interact. energy: 3.566 local terms energy: -124.556687 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -606.028992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.028992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.317865 (E_RNA) where: Base-Base interactions energy: -434.576 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.018 local terms energy: -171.723815 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -589.574903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.574903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.711753 (E_RNA) where: Base-Base interactions energy: -439.185 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.006 local terms energy: -150.944848 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -596.664236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.664236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.044464 (E_RNA) where: Base-Base interactions energy: -440.693 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.000 local terms energy: -156.769447 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -586.571530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.571530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.957854 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.001 local terms energy: -156.465868 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -580.539872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.539872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.809752 (E_RNA) where: Base-Base interactions energy: -428.983 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.001 local terms energy: -151.825898 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -572.772361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.772361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.394152 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.005 local terms energy: -153.505892 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -557.371148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.912493 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.007 local terms energy: -143.450346 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -573.803771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.803771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.113987 (E_RNA) where: Base-Base interactions energy: -429.789 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.001 local terms energy: -144.323812 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -49.937 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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -487.607961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.607961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.623325 (E_RNA) where: Base-Base interactions energy: -358.381 where: short stacking energy: -129.614 Base-Backbone interact. energy: 1.290 local terms energy: -133.533026 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 3.015 (S_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: 347 Temperature: 1.350000 Total energy: -468.022028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.022028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.886037 (E_RNA) where: Base-Base interactions energy: -354.426 where: short stacking energy: -129.163 Base-Backbone interact. energy: 0.246 local terms energy: -114.705883 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -592.594084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.594084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.687559 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.025 local terms energy: -158.524927 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.466 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: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -595.670927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.670927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203638 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.002 local terms energy: -167.603520 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -592.331669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.331669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646665 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.002 local terms energy: -154.946635 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -48.847 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: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -591.845344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.845344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.173677 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.001 local terms energy: -161.368459 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -50.972 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: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -570.138653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.138653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626254 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.043 local terms energy: -156.243480 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -50.850 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: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -568.308131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.308131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.431613 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.865 local terms energy: -149.465403 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -563.779625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.779625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.115931 (E_RNA) where: Base-Base interactions energy: -420.117 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.006 local terms energy: -143.993102 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.887 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -554.024209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.024209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.476612 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.001 local terms energy: -143.593787 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -491.071662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.071662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.720912 (E_RNA) where: Base-Base interactions energy: -366.775 where: short stacking energy: -136.024 Base-Backbone interact. energy: -0.674 local terms energy: -124.271848 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -482.483999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.483999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.090570 (E_RNA) where: Base-Base interactions energy: -359.565 where: short stacking energy: -128.468 Base-Backbone interact. energy: 2.901 local terms energy: -126.426870 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -600.511333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.511333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.723147 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.001 local terms energy: -167.215020 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -583.268691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.268691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.558775 (E_RNA) where: Base-Base interactions energy: -434.479 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.012 local terms energy: -149.067539 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -47.394 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: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -591.020900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.020900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.272226 (E_RNA) where: Base-Base interactions energy: -432.960 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.123 local terms energy: -158.189987 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -577.182744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.182744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.400187 (E_RNA) where: Base-Base interactions energy: -425.696 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.042 local terms energy: -151.662382 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -49.889 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: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -582.374474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.374474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989124 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.985 local terms energy: -159.287357 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -48.026 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: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -570.118694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.118694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.818468 (E_RNA) where: Base-Base interactions energy: -414.646 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.000 local terms energy: -156.172380 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -564.530768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.530768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.286463 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.029 local terms energy: -142.948936 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -51.815 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: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -553.957298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.957298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.273070 (E_RNA) where: Base-Base interactions energy: -415.599 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.001 local terms energy: -138.673393 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -46.229 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: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -496.163613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.163613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.455363 (E_RNA) where: Base-Base interactions energy: -380.659 where: short stacking energy: -141.732 Base-Backbone interact. energy: 8.850 local terms energy: -128.645705 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 4.292 (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: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -501.532073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.532073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.426787 (E_RNA) where: Base-Base interactions energy: -373.128 where: short stacking energy: -134.120 Base-Backbone interact. energy: -0.039 local terms energy: -132.259763 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -592.996159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.996159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.477453 (E_RNA) where: Base-Base interactions energy: -440.040 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.001 local terms energy: -153.436514 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -48.798 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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -608.207959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.207959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.378259 (E_RNA) where: Base-Base interactions energy: -433.931 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.000 local terms energy: -174.446748 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -597.747145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.747145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.929855 (E_RNA) where: Base-Base interactions energy: -433.086 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.001 local terms energy: -164.842912 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.793 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: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -579.575415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.575415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694548 (E_RNA) where: Base-Base interactions energy: -425.426 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.001 local terms energy: -154.267161 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -583.437180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.437180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.614322 (E_RNA) where: Base-Base interactions energy: -430.752 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.246 local terms energy: -152.615873 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.532 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: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -572.673509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.673509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.252406 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.632 local terms energy: -158.036395 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -49.506 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: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -567.443603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.443603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.072979 (E_RNA) where: Base-Base interactions energy: -423.072 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.010 local terms energy: -147.646247 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -561.601256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.601256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.804786 (E_RNA) where: Base-Base interactions energy: -409.537 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.009 local terms energy: -152.258936 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.270 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: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -480.791670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.791670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.903740 (E_RNA) where: Base-Base interactions energy: -360.658 where: short stacking energy: -135.866 Base-Backbone interact. energy: -0.676 local terms energy: -126.569922 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -470.455996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.455996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.203952 (E_RNA) where: Base-Base interactions energy: -354.459 where: short stacking energy: -130.603 Base-Backbone interact. energy: 0.337 local terms energy: -120.081296 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -599.241339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.241339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358695 (E_RNA) where: Base-Base interactions energy: -435.874 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.001 local terms energy: -163.483555 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.361 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -589.639513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.639513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.937384 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.454 local terms energy: -160.116480 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -584.179118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.633593 (E_RNA) where: Base-Base interactions energy: -420.193 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.125 local terms energy: -164.315882 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.402 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: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -583.742658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.742658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.910524 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.222 local terms energy: -153.691615 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -575.473527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.473527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.142796 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.591 local terms energy: -155.694096 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -571.211723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.211723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.390594 (E_RNA) where: Base-Base interactions energy: -424.216 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.001 local terms energy: -147.725433 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -564.772715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.772715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.350079 (E_RNA) where: Base-Base interactions energy: -415.013 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.047 local terms energy: -150.289923 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -568.199048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.199048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.479749 (E_RNA) where: Base-Base interactions energy: -412.870 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.002 local terms energy: -155.608394 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.561 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: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -493.858101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.858101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.026953 (E_RNA) where: Base-Base interactions energy: -373.367 where: short stacking energy: -135.638 Base-Backbone interact. energy: -0.874 local terms energy: -122.786555 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -477.729967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.729967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.252281 (E_RNA) where: Base-Base interactions energy: -349.642 where: short stacking energy: -126.303 Base-Backbone interact. energy: 3.533 local terms energy: -135.143493 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -604.322248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.322248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.566829 (E_RNA) where: Base-Base interactions energy: -443.867 where: short stacking energy: -171.609 Base-Backbone interact. energy: -0.000 local terms energy: -160.700060 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -597.471880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.471880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.640527 (E_RNA) where: Base-Base interactions energy: -445.257 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.042 local terms energy: -152.341483 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -583.932751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.932751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.067005 (E_RNA) where: Base-Base interactions energy: -428.423 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.005 local terms energy: -158.176524 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -582.568063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.568063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.024518 (E_RNA) where: Base-Base interactions energy: -420.918 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.000 local terms energy: -162.105761 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -584.017251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.017251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.277080 (E_RNA) where: Base-Base interactions energy: -427.881 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.001 local terms energy: -156.395880 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -575.308186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.308186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.643701 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.004 local terms energy: -149.820576 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -51.886 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: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -565.971562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.971562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.392172 (E_RNA) where: Base-Base interactions energy: -430.030 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.000 local terms energy: -137.426755 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -555.328034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.328034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957359 (E_RNA) where: Base-Base interactions energy: -408.649 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.575 local terms energy: -146.732939 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -46.789 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: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -482.751011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.751011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.778317 (E_RNA) where: Base-Base interactions energy: -354.145 where: short stacking energy: -135.110 Base-Backbone interact. energy: 3.310 local terms energy: -133.942817 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -503.152627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.152627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.697266 (E_RNA) where: Base-Base interactions energy: -377.090 where: short stacking energy: -140.495 Base-Backbone interact. energy: 1.497 local terms energy: -128.104506 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -39.301 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: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -599.031956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.164871 (E_RNA) where: Base-Base interactions energy: -436.546 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.002 local terms energy: -162.616420 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -588.720937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.720937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176991 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.099 local terms energy: -159.526844 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -589.483956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.483956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.866580 (E_RNA) where: Base-Base interactions energy: -426.188 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.041 local terms energy: -163.638017 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -586.608909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.091178 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.003 local terms energy: -166.763513 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -572.506786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.506786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.934743 (E_RNA) where: Base-Base interactions energy: -421.264 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.157 local terms energy: -151.513885 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -570.515573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.515573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070268 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.002 local terms energy: -149.271430 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -563.572326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.572326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.289561 (E_RNA) where: Base-Base interactions energy: -423.162 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.213 local terms energy: -140.946963 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -573.210620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.757997 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.123 local terms energy: -145.713608 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -49.753 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: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -458.404545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.404545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.847907 (E_RNA) where: Base-Base interactions energy: -337.144 where: short stacking energy: -124.136 Base-Backbone interact. energy: -0.184 local terms energy: -124.519889 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -490.421490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.421490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.578722 (E_RNA) where: Base-Base interactions energy: -366.408 where: short stacking energy: -133.992 Base-Backbone interact. energy: -1.016 local terms energy: -124.154041 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -604.822476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.822476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.869760 (E_RNA) where: Base-Base interactions energy: -439.991 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.042 local terms energy: -164.837431 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -601.497638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.497638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.821709 (E_RNA) where: Base-Base interactions energy: -436.105 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.122 local terms energy: -165.595145 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.460 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -597.332209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.332209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.589183 (E_RNA) where: Base-Base interactions energy: -430.450 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.000 local terms energy: -167.139231 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -571.091829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.091829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.352414 (E_RNA) where: Base-Base interactions energy: -418.345 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.003 local terms energy: -153.004439 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -51.219 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: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -574.226098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.226098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.455028 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.280 local terms energy: -150.232007 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.514 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: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -565.299153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.299153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.649862 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.003 local terms energy: -151.810018 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -50.478 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: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -577.527535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.637875 (E_RNA) where: Base-Base interactions energy: -422.192 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.217 local terms energy: -156.229715 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -47.983 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: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -552.713347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.713347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.849251 (E_RNA) where: Base-Base interactions energy: -414.407 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.149 local terms energy: -138.293323 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -48.222 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: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -499.369997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.369997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.379449 (E_RNA) where: Base-Base interactions energy: -375.851 where: short stacking energy: -138.335 Base-Backbone interact. energy: 2.917 local terms energy: -128.445790 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 2.009 (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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -451.210402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.210402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.057167 (E_RNA) where: Base-Base interactions energy: -341.930 where: short stacking energy: -121.575 Base-Backbone interact. energy: -0.425 local terms energy: -111.701656 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -618.049466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.049466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.277882 (E_RNA) where: Base-Base interactions energy: -452.725 where: short stacking energy: -176.502 Base-Backbone interact. energy: -0.042 local terms energy: -165.511216 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -52.687 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -595.960955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.960955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.480065 (E_RNA) where: Base-Base interactions energy: -431.787 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.000 local terms energy: -164.692375 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -586.319242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.319242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.714543 (E_RNA) where: Base-Base interactions energy: -421.681 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.007 local terms energy: -165.026438 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -49.150 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: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -581.031583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.031583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.290289 (E_RNA) where: Base-Base interactions energy: -417.841 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.000 local terms energy: -163.448806 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.956 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: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -566.522620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.522620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.945381 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.001 local terms energy: -144.177196 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -47.093 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: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -578.858364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.858364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.138152 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.003 local terms energy: -149.589062 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -569.484178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.484178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.107961 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.000 local terms energy: -149.226178 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -506.300204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.300204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.084873 (E_RNA) where: Base-Base interactions energy: -372.378 where: short stacking energy: -133.602 Base-Backbone interact. energy: 2.909 local terms energy: -140.616558 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -538.094387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.094387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.625473 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.131 local terms energy: -128.785846 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -45.223 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: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -461.817653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.817653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.855895 (E_RNA) where: Base-Base interactions energy: -340.500 where: short stacking energy: -116.908 Base-Backbone interact. energy: -1.970 local terms energy: -122.386060 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -604.467021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.467021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.564920 (E_RNA) where: Base-Base interactions energy: -436.431 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.239 local terms energy: -167.894659 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -52.087 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: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -593.100993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.100993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.238524 (E_RNA) where: Base-Base interactions energy: -438.346 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.593 local terms energy: -154.519627 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -586.559592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.559592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.034645 (E_RNA) where: Base-Base interactions energy: -432.755 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.001 local terms energy: -154.278462 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -49.914 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: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -585.707314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.866395 (E_RNA) where: Base-Base interactions energy: -427.578 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.578 local terms energy: -157.710424 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -46.795 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: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -577.135090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.135090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.335199 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.000 local terms energy: -156.001878 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -555.670164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.670164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.820530 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -149.742 Base-Backbone interact. energy: -0.004 local terms energy: -152.377317 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -47.534 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -516.998012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.998012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.377312 (E_RNA) where: Base-Base interactions energy: -379.803 where: short stacking energy: -140.134 Base-Backbone interact. energy: 1.056 local terms energy: -142.630286 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -564.471088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.471088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.768720 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.128 local terms energy: -149.039756 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.022 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: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -544.515183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.515183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.924391 (E_RNA) where: Base-Base interactions energy: -418.643 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.240 local terms energy: -126.041498 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -45.426 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: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -462.425181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.425181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.172241 (E_RNA) where: Base-Base interactions energy: -347.083 where: short stacking energy: -129.143 Base-Backbone interact. energy: 4.166 local terms energy: -124.254730 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -604.589296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.589296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.602383 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.159 local terms energy: -166.832690 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.783 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: 357 Temperature: 0.950000 Total energy: -589.525196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.525196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.621430 (E_RNA) where: Base-Base interactions energy: -439.098 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.124 local terms energy: -150.399800 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -46.201 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: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -583.339369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.339369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.512643 (E_RNA) where: Base-Base interactions energy: -432.227 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.001 local terms energy: -151.284319 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -50.330 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: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -586.386844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.386844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.689998 (E_RNA) where: Base-Base interactions energy: -429.988 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.000 local terms energy: -156.701262 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -48.671 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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -575.001207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.001207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.400738 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.124 local terms energy: -147.127033 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -568.518704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.518704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.069285 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.576 local terms energy: -143.290230 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -46.378 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: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -509.379611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.379611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.492307 (E_RNA) where: Base-Base interactions energy: -382.571 where: short stacking energy: -136.730 Base-Backbone interact. energy: -0.054 local terms energy: -127.866655 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -554.506936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.506936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.132074 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.295 local terms energy: -140.444502 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -548.953635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.953635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.166439 (E_RNA) where: Base-Base interactions energy: -410.783 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.501 local terms energy: -137.882596 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -48.766 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: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -468.985634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.985634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.096412 (E_RNA) where: Base-Base interactions energy: -355.485 where: short stacking energy: -127.488 Base-Backbone interact. energy: -1.156 local terms energy: -117.454989 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 5.111 (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: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -601.939654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.939654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.032573 (E_RNA) where: Base-Base interactions energy: -437.019 where: short stacking energy: -174.936 Base-Backbone interact. energy: -0.002 local terms energy: -165.011755 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -50.868 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -589.282167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.592133 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.043 local terms energy: -157.905147 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -594.829894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.829894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.164057 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.000 local terms energy: -161.704962 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.436 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: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -587.688881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.688881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.957731 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.165 local terms energy: -153.647790 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -50.560 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: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -580.375998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.375998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631449 (E_RNA) where: Base-Base interactions energy: -424.680 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.002 local terms energy: -155.950069 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -47.554 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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -563.769908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.769908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.964202 (E_RNA) where: Base-Base interactions energy: -426.698 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.188 local terms energy: -137.078197 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.321 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -557.100529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.100529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.198087 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.002 local terms energy: -149.753292 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -508.956916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.956916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.395764 (E_RNA) where: Base-Base interactions energy: -378.922 where: short stacking energy: -139.305 Base-Backbone interact. energy: 0.402 local terms energy: -135.875482 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -550.104657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.104657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293741 (E_RNA) where: Base-Base interactions energy: -408.937 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.002 local terms energy: -141.359088 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -470.226056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.226056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.166133 (E_RNA) where: Base-Base interactions energy: -351.572 where: short stacking energy: -130.493 Base-Backbone interact. energy: -0.149 local terms energy: -119.445878 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -32.528 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: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -604.236653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.236653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.437960 (E_RNA) where: Base-Base interactions energy: -439.598 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.000 local terms energy: -166.736947 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -597.364074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.364074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.597029 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.002 local terms energy: -167.199018 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -592.277422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670624 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.002 local terms energy: -162.210720 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -49.446 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: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -576.026772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.026772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.340750 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.289 local terms energy: -150.580878 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -47.542 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: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -582.051692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.051692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.270380 (E_RNA) where: Base-Base interactions energy: -422.759 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.160 local terms energy: -159.351579 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -572.848933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.848933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.911435 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.003 local terms energy: -143.745534 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -48.576 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: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -562.626405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.626405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.925456 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.003 local terms energy: -144.453591 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -47.330 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: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -554.524381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.524381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.101660 (E_RNA) where: Base-Base interactions energy: -409.191 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.005 local terms energy: -145.905319 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -46.712 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: 359 Temperature: 1.300000 Total energy: -503.573983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.573983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.970787 (E_RNA) where: Base-Base interactions energy: -366.498 where: short stacking energy: -137.295 Base-Backbone interact. energy: 3.820 local terms energy: -143.293289 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -497.809735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.809735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.840275 (E_RNA) where: Base-Base interactions energy: -380.627 where: short stacking energy: -145.175 Base-Backbone interact. energy: 1.088 local terms energy: -120.300489 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -606.562697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.562697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.088467 (E_RNA) where: Base-Base interactions energy: -445.969 where: short stacking energy: -175.911 Base-Backbone interact. energy: -0.289 local terms energy: -160.830864 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -49.742 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -601.080400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.080400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.379474 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.003 local terms energy: -169.103766 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -590.662011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.932516 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.003 local terms energy: -153.566765 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -576.977963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.977963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.370827 (E_RNA) where: Base-Base interactions energy: -434.800 where: short stacking energy: -170.389 Base-Backbone interact. energy: -0.282 local terms energy: -142.288988 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -580.777159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.777159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897457 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.001 local terms energy: -164.262436 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -568.717208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.717208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.926373 (E_RNA) where: Base-Base interactions energy: -415.140 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.001 local terms energy: -153.785452 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -48.779 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -562.712169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.712169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.259156 (E_RNA) where: Base-Base interactions energy: -416.074 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.001 local terms energy: -147.184799 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -44.442 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: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -546.107620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.107620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.386472 (E_RNA) where: Base-Base interactions energy: -398.544 where: short stacking energy: -151.706 Base-Backbone interact. energy: -0.015 local terms energy: -148.035284 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -499.365958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.365958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.597624 (E_RNA) where: Base-Base interactions energy: -384.194 where: short stacking energy: -141.366 Base-Backbone interact. energy: 3.970 local terms energy: -119.373504 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -34.761 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: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -473.157607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.157607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.893514 (E_RNA) where: Base-Base interactions energy: -348.535 where: short stacking energy: -134.261 Base-Backbone interact. energy: -0.415 local terms energy: -126.942901 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -39.977 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: 361 Temperature: 0.900000 Total energy: -600.086995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.086995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.403582 (E_RNA) where: Base-Base interactions energy: -437.220 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.001 local terms energy: -163.182458 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -52.409 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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -586.521929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.521929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.012038 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.007 local terms energy: -159.290941 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -46.493 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: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -587.334287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.452824 (E_RNA) where: Base-Base interactions energy: -434.487 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.003 local terms energy: -153.843805 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -589.729611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.729611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.295837 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.004 local terms energy: -161.238200 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.173 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: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -575.194088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.194088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.570119 (E_RNA) where: Base-Base interactions energy: -428.420 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.058 local terms energy: -147.092570 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -47.758 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: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -567.371811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.371811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.681941 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.243 local terms energy: -152.797619 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.420 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: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -578.842911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.842911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.256137 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.115 local terms energy: -158.045778 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -48.999 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: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -560.895789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.895789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.605483 (E_RNA) where: Base-Base interactions energy: -418.113 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.001 local terms energy: -144.051373 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -498.548388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.548388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.489072 (E_RNA) where: Base-Base interactions energy: -367.073 where: short stacking energy: -131.128 Base-Backbone interact. energy: -0.487 local terms energy: -131.928994 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -474.489553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.489553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.168165 (E_RNA) where: Base-Base interactions energy: -348.899 where: short stacking energy: -130.838 Base-Backbone interact. energy: -0.658 local terms energy: -129.611026 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 4.679 (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: 362 Temperature: 0.900000 Total energy: -610.265803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.265803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.522123 (E_RNA) where: Base-Base interactions energy: -438.029 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.000 local terms energy: -172.492608 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -592.104302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.104302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.558814 (E_RNA) where: Base-Base interactions energy: -428.282 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.000 local terms energy: -164.276707 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -591.817882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.817882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.133979 (E_RNA) where: Base-Base interactions energy: -432.941 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.795 local terms energy: -158.397640 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -576.078079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.078079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.399139 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.001 local terms energy: -154.789750 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -50.704 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: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -571.222562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.222562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.937916 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.037 local terms energy: -151.982784 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -47.539 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: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -573.918900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.918900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.084875 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.034 local terms energy: -143.666609 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -50.164 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: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -575.577399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.577399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.901419 (E_RNA) where: Base-Base interactions energy: -427.371 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.001 local terms energy: -149.795536 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -554.249371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.249371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.630061 (E_RNA) where: Base-Base interactions energy: -411.677 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.004 local terms energy: -142.948623 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -48.214 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: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -501.230045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.230045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.038475 (E_RNA) where: Base-Base interactions energy: -369.874 where: short stacking energy: -134.021 Base-Backbone interact. energy: 0.097 local terms energy: -132.261481 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -37.352 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: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -467.261737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.261737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.551301 (E_RNA) where: Base-Base interactions energy: -354.534 where: short stacking energy: -135.499 Base-Backbone interact. energy: -0.434 local terms energy: -114.583777 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -37.288 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: 363 Temperature: 0.900000 Total energy: -602.698856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.698856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.840976 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.001 local terms energy: -162.584028 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -49.753 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: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -596.327676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.327676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431797 (E_RNA) where: Base-Base interactions energy: -438.607 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.006 local terms energy: -157.818318 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -51.266 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: 363 Temperature: 1.000000 Total energy: -589.751449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.277643 (E_RNA) where: Base-Base interactions energy: -425.825 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.157 local terms energy: -164.295431 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -577.302944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.302944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.387390 (E_RNA) where: Base-Base interactions energy: -428.212 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.002 local terms energy: -149.173053 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -48.930 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: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -572.124610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.124610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.475558 (E_RNA) where: Base-Base interactions energy: -421.009 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.002 local terms energy: -151.465521 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -48.723 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: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -573.558128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.558128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.939315 (E_RNA) where: Base-Base interactions energy: -423.218 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.488 local terms energy: -150.233152 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -49.536 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: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -583.849749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.849749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.916624 (E_RNA) where: Base-Base interactions energy: -430.784 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.290 local terms energy: -153.286389 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -552.861594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.861594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.231131 (E_RNA) where: Base-Base interactions energy: -412.914 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.042 local terms energy: -140.275133 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -491.669428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.669428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.404371 (E_RNA) where: Base-Base interactions energy: -365.700 where: short stacking energy: -133.099 Base-Backbone interact. energy: -0.414 local terms energy: -130.290657 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -473.440272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.440272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.918029 (E_RNA) where: Base-Base interactions energy: -357.369 where: short stacking energy: -131.037 Base-Backbone interact. energy: 2.182 local terms energy: -120.730138 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -600.588844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.588844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.698971 (E_RNA) where: Base-Base interactions energy: -433.654 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.001 local terms energy: -167.043399 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -49.860 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: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -601.975427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.975427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.358005 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.001 local terms energy: -164.549245 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -49.509 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -593.869088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.869088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985082 (E_RNA) where: Base-Base interactions energy: -425.625 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.198 local terms energy: -168.162439 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -50.034 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: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -580.378541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.378541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.635098 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.175 local terms energy: -157.683969 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -572.157868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.157868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.296565 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.028 local terms energy: -144.847213 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -48.854 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -558.530000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.530000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.728352 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.017 local terms energy: -135.083005 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -47.866 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: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -555.448614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.448614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.678829 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.478 local terms energy: -150.160657 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -552.183359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.183359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.581396 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.311 local terms energy: -144.279491 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -48.020 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: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -498.491545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.491545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.962801 (E_RNA) where: Base-Base interactions energy: -372.034 where: short stacking energy: -134.065 Base-Backbone interact. energy: 0.633 local terms energy: -127.561955 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -35.089 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: 364 Temperature: 1.350000 Total energy: -483.431293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.431293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.940408 (E_RNA) where: Base-Base interactions energy: -360.263 where: short stacking energy: -132.128 Base-Backbone interact. energy: -0.045 local terms energy: -124.632259 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -609.647222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.647222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.792456 (E_RNA) where: Base-Base interactions energy: -442.634 where: short stacking energy: -175.560 Base-Backbone interact. energy: -0.006 local terms energy: -167.966224 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -593.295722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.295722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.639092 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.009 local terms energy: -164.227940 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.142 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -591.795358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.511296 (E_RNA) where: Base-Base interactions energy: -429.936 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.575 local terms energy: -162.000814 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -583.594514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.736933 (E_RNA) where: Base-Base interactions energy: -425.158 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.011 local terms energy: -158.568362 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -51.129 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: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -570.077006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.077006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.256148 (E_RNA) where: Base-Base interactions energy: -421.972 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.000 local terms energy: -148.283931 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -50.876 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: 365 Temperature: 1.150000 Total energy: -561.533271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.533271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.816803 (E_RNA) where: Base-Base interactions energy: -413.938 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.001 local terms energy: -147.877469 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -48.706 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: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -549.612289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.612289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.961409 (E_RNA) where: Base-Base interactions energy: -408.368 where: short stacking energy: -158.859 Base-Backbone interact. energy: -1.103 local terms energy: -140.491326 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -47.149 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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -568.858120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.858120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.944058 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.051 local terms energy: -146.378348 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.441 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: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -502.793944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.793944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.066043 (E_RNA) where: Base-Base interactions energy: -380.545 where: short stacking energy: -140.531 Base-Backbone interact. energy: 1.712 local terms energy: -124.232464 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -35.610 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: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -473.636857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.636857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.402397 (E_RNA) where: Base-Base interactions energy: -355.256 where: short stacking energy: -124.871 Base-Backbone interact. energy: -0.792 local terms energy: -118.354121 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -34.821 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -602.716498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.716498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852802 (E_RNA) where: Base-Base interactions energy: -443.332 where: short stacking energy: -175.388 Base-Backbone interact. energy: -0.042 local terms energy: -159.478931 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -602.662037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.662037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.863968 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.001 local terms energy: -165.962627 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -590.297514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.297514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.420260 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.005 local terms energy: -165.191049 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -49.887 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: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -590.609613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.609613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.790018 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.211 local terms energy: -167.272851 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -47.860 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: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -558.174644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.174644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.664996 (E_RNA) where: Base-Base interactions energy: -410.230 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.001 local terms energy: -148.434578 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -566.528530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.528530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.485504 (E_RNA) where: Base-Base interactions energy: -412.713 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.123 local terms energy: -154.650236 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -566.013911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.013911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.256705 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.001 local terms energy: -142.613418 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.615 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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -536.526979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.526979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.057766 (E_RNA) where: Base-Base interactions energy: -411.814 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.049 local terms energy: -125.302296 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -11.058 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.531 (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: 366 Temperature: 1.300000 Total energy: -480.510937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.510937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.425004 (E_RNA) where: Base-Base interactions energy: -361.344 where: short stacking energy: -136.885 Base-Backbone interact. energy: 2.527 local terms energy: -123.607547 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -476.846897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.846897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.981844 (E_RNA) where: Base-Base interactions energy: -360.727 where: short stacking energy: -133.849 Base-Backbone interact. energy: -0.464 local terms energy: -119.790861 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -599.839638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.839638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.873110 (E_RNA) where: Base-Base interactions energy: -440.863 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.001 local terms energy: -159.009498 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -608.405470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.405470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.496731 (E_RNA) where: Base-Base interactions energy: -442.568 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.156 local terms energy: -165.779523 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -596.677685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.677685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.972316 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.001 local terms energy: -164.626602 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -51.123 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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -571.724681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.724681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.068261 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.244 local terms energy: -153.128739 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -577.169594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.169594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.370211 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.010 local terms energy: -146.951908 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.293 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: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -574.416211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.416211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.710864 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.278 local terms energy: -160.925420 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.720 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: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -569.074156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.074156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.361540 (E_RNA) where: Base-Base interactions energy: -419.900 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.001 local terms energy: -149.461040 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.922 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: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -545.258147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.258147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.380177 (E_RNA) where: Base-Base interactions energy: -398.542 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.309 local terms energy: -146.529773 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -49.725 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: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -470.142100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.142100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.252324 (E_RNA) where: Base-Base interactions energy: -349.733 where: short stacking energy: -128.842 Base-Backbone interact. energy: 0.239 local terms energy: -122.758753 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -466.637548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.637548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.253657 (E_RNA) where: Base-Base interactions energy: -344.780 where: short stacking energy: -119.307 Base-Backbone interact. energy: -0.356 local terms energy: -124.117714 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -616.440253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.440253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.559820 (E_RNA) where: Base-Base interactions energy: -449.531 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.000 local terms energy: -167.027835 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -49.144 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: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -597.500350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.500350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.842226 (E_RNA) where: Base-Base interactions energy: -438.222 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.002 local terms energy: -159.618100 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -593.910594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.910594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.072306 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.044 local terms energy: -160.055834 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -47.484 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: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -576.159114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.159114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.006703 (E_RNA) where: Base-Base interactions energy: -414.406 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.002 local terms energy: -163.727335 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -581.620994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.932753 (E_RNA) where: Base-Base interactions energy: -427.959 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.017 local terms energy: -153.956146 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.451 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: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -576.061065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.061065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.302502 (E_RNA) where: Base-Base interactions energy: -430.469 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.005 local terms energy: -145.828337 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -565.784484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.784484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.131428 (E_RNA) where: Base-Base interactions energy: -412.259 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.270 local terms energy: -153.603085 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -49.966 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: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -561.121480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.121480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.562174 (E_RNA) where: Base-Base interactions energy: -418.578 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.289 local terms energy: -142.694752 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -49.816 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: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -489.349337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.349337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.158257 (E_RNA) where: Base-Base interactions energy: -356.833 where: short stacking energy: -136.083 Base-Backbone interact. energy: -0.411 local terms energy: -132.914538 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -474.420437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.420437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.429394 (E_RNA) where: Base-Base interactions energy: -344.111 where: short stacking energy: -126.257 Base-Backbone interact. energy: -1.216 local terms energy: -134.102727 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -604.467380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.467380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.814919 (E_RNA) where: Base-Base interactions energy: -437.022 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.048 local terms energy: -167.744926 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.240 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: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -593.407246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.678853 (E_RNA) where: Base-Base interactions energy: -441.836 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.001 local terms energy: -151.842013 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -584.150425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.150425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442151 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.042 local terms energy: -152.609690 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -583.316897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.316897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.533818 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.055 local terms energy: -151.229377 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -47.485 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: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -578.567059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.567059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.067598 (E_RNA) where: Base-Base interactions energy: -431.252 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.123 local terms energy: -147.887195 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -568.539480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.539480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.087308 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.007 local terms energy: -135.894526 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -50.074 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: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -550.796419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.796419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.309198 (E_RNA) where: Base-Base interactions energy: -408.395 where: short stacking energy: -155.361 Base-Backbone interact. energy: -0.004 local terms energy: -146.408288 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -553.234808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.234808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.714601 (E_RNA) where: Base-Base interactions energy: -410.108 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.123 local terms energy: -143.483890 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -47.782 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: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -482.261504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.261504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.860394 (E_RNA) where: Base-Base interactions energy: -357.365 where: short stacking energy: -127.490 Base-Backbone interact. energy: 0.618 local terms energy: -126.112799 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -38.638 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: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -473.002336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.002336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.683445 (E_RNA) where: Base-Base interactions energy: -354.403 where: short stacking energy: -133.512 Base-Backbone interact. energy: 0.763 local terms energy: -123.043850 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -609.795487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.795487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.048946 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -175.644 Base-Backbone interact. energy: -0.001 local terms energy: -171.489173 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -590.398721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.398721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.944506 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.007 local terms energy: -156.673149 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -581.370045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.370045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.643449 (E_RNA) where: Base-Base interactions energy: -428.194 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.001 local terms energy: -153.448653 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -579.236749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.236749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.513463 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.002 local terms energy: -150.391326 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -48.477 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -578.373084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.373084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594920 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.001 local terms energy: -147.770132 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -48.681 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: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -564.026529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.026529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.605821 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.004 local terms energy: -149.949842 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.682 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: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -562.906209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.906209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.158099 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.000 local terms energy: -156.535853 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -50.677 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: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -549.941932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.941932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.547270 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.003 local terms energy: -134.999395 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.746 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -505.713232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.713232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.363507 (E_RNA) where: Base-Base interactions energy: -373.399 where: short stacking energy: -130.954 Base-Backbone interact. energy: 1.026 local terms energy: -133.990143 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -37.770 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: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -466.872215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.872215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.704696 (E_RNA) where: Base-Base interactions energy: -339.370 where: short stacking energy: -135.007 Base-Backbone interact. energy: -0.048 local terms energy: -130.286648 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -611.105168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.105168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.228345 (E_RNA) where: Base-Base interactions energy: -438.979 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.003 local terms energy: -172.246555 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -588.974035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.974035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538926 (E_RNA) where: Base-Base interactions energy: -430.431 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.533 local terms energy: -158.574896 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -47.920 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: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -582.948694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.948694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.258476 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.002 local terms energy: -154.807302 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -583.733972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.733972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.962617 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.000 local terms energy: -149.384397 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -46.756 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -576.390002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.390002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.586550 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.002 local terms energy: -150.760622 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -50.733 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: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -562.490220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.490220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.675932 (E_RNA) where: Base-Base interactions energy: -413.903 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.002 local terms energy: -148.771512 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -48.418 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: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -564.829543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.829543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.118571 (E_RNA) where: Base-Base interactions energy: -417.439 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.854 local terms energy: -146.826001 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.959 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: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -494.824655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.824655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.239927 (E_RNA) where: Base-Base interactions energy: -364.677 where: short stacking energy: -127.350 Base-Backbone interact. energy: -0.088 local terms energy: -132.475307 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -550.020324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.020324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.534508 (E_RNA) where: Base-Base interactions energy: -413.837 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.045 local terms energy: -142.964065 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -468.573741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.573741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.690102 (E_RNA) where: Base-Base interactions energy: -352.484 where: short stacking energy: -130.924 Base-Backbone interact. energy: 3.144 local terms energy: -126.350162 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -612.656545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.656545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.785634 (E_RNA) where: Base-Base interactions energy: -446.954 where: short stacking energy: -175.615 Base-Backbone interact. energy: -0.156 local terms energy: -165.675399 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -598.512180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.580694 (E_RNA) where: Base-Base interactions energy: -432.070 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.004 local terms energy: -166.507053 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -594.567834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.567834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.749279 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -172.214 Base-Backbone interact. energy: -0.001 local terms energy: -158.461769 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -578.763451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.763451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.241830 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.211 local terms energy: -147.628885 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -48.076 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: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -570.714032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.714032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.434010 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.001 local terms energy: -152.982871 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -559.018263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.018263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.217459 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.162 local terms energy: -136.237826 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -48.721 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: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -563.745659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.745659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.351082 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.135 local terms energy: -149.482463 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -46.262 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: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -514.379612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.379612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.915944 (E_RNA) where: Base-Base interactions energy: -384.942 where: short stacking energy: -145.236 Base-Backbone interact. energy: 0.806 local terms energy: -133.779388 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -546.069396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.069396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.219608 (E_RNA) where: Base-Base interactions energy: -401.244 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.066 local terms energy: -145.778108 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -500.024468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.024468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.792227 (E_RNA) where: Base-Base interactions energy: -370.849 where: short stacking energy: -137.699 Base-Backbone interact. energy: -0.590 local terms energy: -129.353534 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -41.664 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: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -600.797371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.797371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.811165 (E_RNA) where: Base-Base interactions energy: -440.836 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.003 local terms energy: -160.789267 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -592.885452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.885452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.969020 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.354 local terms energy: -159.179931 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -48.794 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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -593.621929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.621929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.197848 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.042 local terms energy: -165.834951 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -49.115 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: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -577.393038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.393038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.035106 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.002 local terms energy: -153.383846 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -49.861 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -567.578983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.785151 (E_RNA) where: Base-Base interactions energy: -417.717 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.005 local terms energy: -150.062626 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -47.312 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -567.484283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.484283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.768497 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.001 local terms energy: -156.246628 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -49.777 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -558.198393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.198393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.427818 (E_RNA) where: Base-Base interactions energy: -402.662 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.000 local terms energy: -155.765128 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -47.588 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: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -567.157400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.157400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.416667 (E_RNA) where: Base-Base interactions energy: -420.813 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.003 local terms energy: -146.601128 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -507.977270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.977270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.141061 (E_RNA) where: Base-Base interactions energy: -375.439 where: short stacking energy: -139.470 Base-Backbone interact. energy: -0.758 local terms energy: -133.943854 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -488.000330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.000330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.223526 (E_RNA) where: Base-Base interactions energy: -358.470 where: short stacking energy: -131.723 Base-Backbone interact. energy: -0.761 local terms energy: -130.992722 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -596.379754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.379754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.795035 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.003 local terms energy: -162.173498 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -49.688 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -593.710837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.710837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.202139 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.002 local terms energy: -164.755263 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -586.650202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.650202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.843253 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.280 local terms energy: -153.684279 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -600.463517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.463517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.677890 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.586 local terms energy: -170.772698 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -571.460319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.460319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.947480 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.001 local terms energy: -138.468284 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -583.094207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.094207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.496130 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.001 local terms energy: -155.759191 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -561.111943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.111943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.598353 (E_RNA) where: Base-Base interactions energy: -418.008 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.002 local terms energy: -143.588601 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -554.749057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.749057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.525498 (E_RNA) where: Base-Base interactions energy: -414.703 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.220 local terms energy: -140.602172 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -51.099 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: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -476.922684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.922684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.011598 (E_RNA) where: Base-Base interactions energy: -370.621 where: short stacking energy: -137.381 Base-Backbone interact. energy: 1.272 local terms energy: -111.663311 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -488.617567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.617567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.641246 (E_RNA) where: Base-Base interactions energy: -359.732 where: short stacking energy: -128.330 Base-Backbone interact. energy: -1.370 local terms energy: -129.539214 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -41.536 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -608.447383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.447383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.936695 (E_RNA) where: Base-Base interactions energy: -443.523 where: short stacking energy: -173.987 Base-Backbone interact. energy: -0.001 local terms energy: -165.590934 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -594.164802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.164802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.389821 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -170.939 Base-Backbone interact. energy: -0.284 local terms energy: -161.629993 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -588.393534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.393534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.555022 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.125 local terms energy: -163.288812 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -583.737980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.737980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.309700 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.002 local terms energy: -157.198532 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -48.066 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: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -576.747349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.747349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.098338 (E_RNA) where: Base-Base interactions energy: -429.987 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.042 local terms energy: -147.069228 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -51.420 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: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -569.069231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.288021 (E_RNA) where: Base-Base interactions energy: -413.544 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.005 local terms energy: -156.463491 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -575.841135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.841135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.350232 (E_RNA) where: Base-Base interactions energy: -419.082 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.257 local terms energy: -157.011550 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -48.096 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: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -566.356696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.356696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.626993 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.000 local terms energy: -155.659646 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -508.532588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.532588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.913392 (E_RNA) where: Base-Base interactions energy: -380.374 where: short stacking energy: -139.135 Base-Backbone interact. energy: 0.850 local terms energy: -131.388873 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -476.004768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.004768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.493815 (E_RNA) where: Base-Base interactions energy: -355.319 where: short stacking energy: -140.295 Base-Backbone interact. energy: 0.079 local terms energy: -123.253614 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 2.489 (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: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -602.672542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.672542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.777866 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.280 local terms energy: -164.268939 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.483 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: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -588.495088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.148742 (E_RNA) where: Base-Base interactions energy: -434.428 where: short stacking energy: -173.896 Base-Backbone interact. energy: -0.021 local terms energy: -156.967770 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -587.726662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.054143 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.006 local terms energy: -155.390706 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.874 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: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -584.575143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.575143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.920595 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -163.663 Base-Backbone interact. energy: 1.318 local terms energy: -160.105859 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.253 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -582.146992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.146992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.245872 (E_RNA) where: Base-Base interactions energy: -424.118 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.001 local terms energy: -158.127266 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -49.530 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: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -580.623232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.284359 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.000 local terms energy: -159.438604 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -555.662215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.662215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.094002 (E_RNA) where: Base-Base interactions energy: -411.449 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.000 local terms energy: -144.644247 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -46.416 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: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -557.215903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.215903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.622127 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.002 local terms energy: -142.221331 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -47.858 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: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -479.436640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.436640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.122311 (E_RNA) where: Base-Base interactions energy: -358.489 where: short stacking energy: -134.025 Base-Backbone interact. energy: -0.903 local terms energy: -122.730878 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -493.187436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.187436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.156095 (E_RNA) where: Base-Base interactions energy: -368.946 where: short stacking energy: -136.872 Base-Backbone interact. energy: 0.669 local terms energy: -127.878406 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -38.866 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: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -598.403636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.403636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.091897 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.451 local terms energy: -162.654440 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -48.829 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: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -598.912491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.912491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.003181 (E_RNA) where: Base-Base interactions energy: -435.452 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.005 local terms energy: -163.545572 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -590.571529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.571529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.887608 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.045 local terms energy: -162.328777 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -584.792754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.792754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878731 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -161.779 Base-Backbone interact. energy: 1.144 local terms energy: -158.588991 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -49.562 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: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -584.337137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.337137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837544 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.124 local terms energy: -165.070776 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -49.647 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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -568.057402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.057402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.600079 (E_RNA) where: Base-Base interactions energy: -410.294 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.001 local terms energy: -158.304825 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -565.457861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.457861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.806718 (E_RNA) where: Base-Base interactions energy: -420.302 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.006 local terms energy: -145.498429 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -47.908 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: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -548.026907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.026907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.622855 (E_RNA) where: Base-Base interactions energy: -406.578 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.406 local terms energy: -141.691544 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -481.028835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.028835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.574455 (E_RNA) where: Base-Base interactions energy: -351.441 where: short stacking energy: -128.110 Base-Backbone interact. energy: -0.784 local terms energy: -129.349821 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -35.172 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: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -473.762611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.762611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.131299 (E_RNA) where: Base-Base interactions energy: -348.254 where: short stacking energy: -125.266 Base-Backbone interact. energy: 0.842 local terms energy: -131.719066 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 5.369 (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: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -606.147024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.147024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.305077 (E_RNA) where: Base-Base interactions energy: -443.790 where: short stacking energy: -170.826 Base-Backbone interact. energy: -0.001 local terms energy: -162.513490 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -50.676 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: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -594.942930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.942930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.046479 (E_RNA) where: Base-Base interactions energy: -444.270 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.002 local terms energy: -150.774120 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -593.604322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.604322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998249 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.009 local terms energy: -163.351741 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.649 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: 378 Temperature: 1.050000 Total energy: -572.244911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.244911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.542042 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.043 local terms energy: -148.415500 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -581.890030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.890030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090067 (E_RNA) where: Base-Base interactions energy: -428.496 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.001 local terms energy: -153.593771 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -49.757 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -574.706525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.706525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.913495 (E_RNA) where: Base-Base interactions energy: -426.061 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.496 local terms energy: -148.357217 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -47.473 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: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -578.467673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.467673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.899021 (E_RNA) where: Base-Base interactions energy: -418.846 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.004 local terms energy: -160.048944 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -570.574260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.574260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.902716 (E_RNA) where: Base-Base interactions energy: -430.046 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.042 local terms energy: -140.814976 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -47.750 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: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -470.509130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.509130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.391999 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -124.155 Base-Backbone interact. energy: -0.198 local terms energy: -122.203106 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -503.490851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.490851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.379599 (E_RNA) where: Base-Base interactions energy: -358.934 where: short stacking energy: -134.998 Base-Backbone interact. energy: 3.326 local terms energy: -149.771358 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -610.072830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.072830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.153505 (E_RNA) where: Base-Base interactions energy: -440.108 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.001 local terms energy: -170.044819 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -50.007 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: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -603.143342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.143342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386282 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.001 local terms energy: -168.909336 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -584.329133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.329133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.721735 (E_RNA) where: Base-Base interactions energy: -427.508 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.006 local terms energy: -157.207796 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.153 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: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -579.096576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.096576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.470457 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.575 local terms energy: -153.869955 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -579.064324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.631739 (E_RNA) where: Base-Base interactions energy: -425.165 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.019 local terms energy: -154.626758 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -566.796918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.796918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.355314 (E_RNA) where: Base-Base interactions energy: -413.329 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.239 local terms energy: -153.786580 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -568.037801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.037801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.385813 (E_RNA) where: Base-Base interactions energy: -417.854 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.001 local terms energy: -150.530604 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -552.870812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.870812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.380420 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.004 local terms energy: -133.319532 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -48.665 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: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -485.844809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.844809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.602739 (E_RNA) where: Base-Base interactions energy: -367.403 where: short stacking energy: -133.692 Base-Backbone interact. energy: -0.210 local terms energy: -118.989281 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -38.677 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: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -490.080601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.080601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.356308 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.169 local terms energy: -126.836558 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -603.306834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.306834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.679823 (E_RNA) where: Base-Base interactions energy: -434.868 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.001 local terms energy: -168.810934 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -51.408 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: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -603.653752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.653752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.721967 (E_RNA) where: Base-Base interactions energy: -435.025 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.001 local terms energy: -168.696520 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -49.700 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: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -589.261357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.261357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.847417 (E_RNA) where: Base-Base interactions energy: -427.720 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.004 local terms energy: -162.123355 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -576.923224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.219040 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.577 local terms energy: -150.783817 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -47.153 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: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -572.073888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.073888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.457931 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.294 local terms energy: -152.774530 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -563.987553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.987553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.765709 (E_RNA) where: Base-Base interactions energy: -410.941 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.000 local terms energy: -155.847250 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -562.969570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.969570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.400700 (E_RNA) where: Base-Base interactions energy: -422.515 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.004 local terms energy: -140.881326 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -562.087223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.087223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038397 (E_RNA) where: Base-Base interactions energy: -409.363 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.239 local terms energy: -153.436639 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.390 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: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -507.149236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.149236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.021759 (E_RNA) where: Base-Base interactions energy: -383.016 where: short stacking energy: -134.633 Base-Backbone interact. energy: 0.729 local terms energy: -126.081507 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -452.520799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.520799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.239470 (E_RNA) where: Base-Base interactions energy: -329.951 where: short stacking energy: -121.855 Base-Backbone interact. energy: 1.039 local terms energy: -125.327341 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -608.189985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.189985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.426840 (E_RNA) where: Base-Base interactions energy: -445.092 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.239 local terms energy: -163.096041 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -599.205741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.205741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.604496 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.477 local terms energy: -169.874606 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -51.283 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: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -587.524090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.524090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.666322 (E_RNA) where: Base-Base interactions energy: -441.590 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.445 local terms energy: -145.631182 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -52.056 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: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -580.198756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.604930 (E_RNA) where: Base-Base interactions energy: -418.366 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.000 local terms energy: -162.238898 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.681 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: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -579.434338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.434338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.601687 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -160.441 Base-Backbone interact. energy: 0.195 local terms energy: -157.041553 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -48.975 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: 381 Temperature: 1.150000 Total energy: -568.673149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.902112 (E_RNA) where: Base-Base interactions energy: -425.181 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.192 local terms energy: -143.528487 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -45.074 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: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -565.417985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.417985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.690205 (E_RNA) where: Base-Base interactions energy: -416.995 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.803 local terms energy: -154.121725 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -503.199692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.199692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.643198 (E_RNA) where: Base-Base interactions energy: -371.864 where: short stacking energy: -138.458 Base-Backbone interact. energy: -0.096 local terms energy: -135.050622 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -558.462329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.462329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.731408 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.212 local terms energy: -140.348072 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -49.354 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: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -454.466242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.466242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.671051 (E_RNA) where: Base-Base interactions energy: -341.861 where: short stacking energy: -122.990 Base-Backbone interact. energy: -1.066 local terms energy: -116.744769 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -607.729040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.729040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.941831 (E_RNA) where: Base-Base interactions energy: -443.517 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.003 local terms energy: -164.422307 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -607.247887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.247887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.375931 (E_RNA) where: Base-Base interactions energy: -437.963 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.162 local terms energy: -169.251253 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -52.683 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: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -595.214413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.214413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.403011 (E_RNA) where: Base-Base interactions energy: -431.660 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.320 local terms energy: -163.422776 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -49.304 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: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -575.102186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.102186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.281288 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.280 local terms energy: -152.103262 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -561.394744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.394744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.704068 (E_RNA) where: Base-Base interactions energy: -420.151 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.732 local terms energy: -140.885839 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -576.518737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.518737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089873 (E_RNA) where: Base-Base interactions energy: -419.508 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.043 local terms energy: -157.538482 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -557.808908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.808908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.113641 (E_RNA) where: Base-Base interactions energy: -411.726 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.001 local terms energy: -146.511264 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -504.805642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.805642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.296870 (E_RNA) where: Base-Base interactions energy: -381.561 where: short stacking energy: -138.317 Base-Backbone interact. energy: 2.479 local terms energy: -126.597282 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -558.195422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.195422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.393274 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.000 local terms energy: -136.164639 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -47.845 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: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -454.039487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.039487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.947748 (E_RNA) where: Base-Base interactions energy: -326.515 where: short stacking energy: -122.349 Base-Backbone interact. energy: -1.492 local terms energy: -129.940954 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -605.374443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.374443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.691585 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.002 local terms energy: -165.053506 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -602.960981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.960981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.142038 (E_RNA) where: Base-Base interactions energy: -435.907 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.009 local terms energy: -167.393806 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -587.803248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.803248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.121692 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.023 local terms energy: -157.221979 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -577.240970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.240970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.396923 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.026 local terms energy: -153.712311 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -565.221846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.221846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.645519 (E_RNA) where: Base-Base interactions energy: -410.202 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.664 local terms energy: -154.779763 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -51.230 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: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -571.354064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.587308 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.003 local terms energy: -147.353491 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.790 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: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -567.170537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.170537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525579 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.001 local terms energy: -142.654206 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -46.435 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -549.555130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.555130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.860348 (E_RNA) where: Base-Base interactions energy: -403.990 where: short stacking energy: -156.181 Base-Backbone interact. energy: -0.002 local terms energy: -145.868094 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -44.010 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: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -497.786542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.786542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.950610 (E_RNA) where: Base-Base interactions energy: -380.726 where: short stacking energy: -137.897 Base-Backbone interact. energy: 1.082 local terms energy: -119.306382 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 1.164 (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: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -433.446762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.446762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.097997 (E_RNA) where: Base-Base interactions energy: -334.237 where: short stacking energy: -124.961 Base-Backbone interact. energy: 0.341 local terms energy: -108.202025 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 8.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -609.046545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.046545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.541977 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -177.428 Base-Backbone interact. energy: -0.043 local terms energy: -166.335896 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -49.242 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: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -600.812217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.291103 (E_RNA) where: Base-Base interactions energy: -433.280 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.129 local terms energy: -167.882432 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -51.859 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: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -586.217589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.217589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498076 (E_RNA) where: Base-Base interactions energy: -428.716 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.000 local terms energy: -157.781766 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -50.241 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: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -580.100978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.100978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.810339 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.043 local terms energy: -149.615354 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -48.516 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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -573.208248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.208248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.457628 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.001 local terms energy: -141.693822 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -565.324303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.324303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.652350 (E_RNA) where: Base-Base interactions energy: -409.617 where: short stacking energy: -151.083 Base-Backbone interact. energy: -1.248 local terms energy: -154.787751 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -49.869 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: 384 Temperature: 1.200000 Total energy: -569.297936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.297936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.821911 (E_RNA) where: Base-Base interactions energy: -412.325 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.281 local terms energy: -157.216390 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -47.960 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: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -556.448015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.448015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.105253 (E_RNA) where: Base-Base interactions energy: -406.498 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.412 local terms energy: -150.848254 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.657 (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: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -453.580827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.580827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.670819 (E_RNA) where: Base-Base interactions energy: -332.051 where: short stacking energy: -124.280 Base-Backbone interact. energy: 2.650 local terms energy: -126.269839 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -488.146259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.146259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.973050 (E_RNA) where: Base-Base interactions energy: -367.814 where: short stacking energy: -132.957 Base-Backbone interact. energy: -0.079 local terms energy: -123.101486 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -602.334417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.544064 (E_RNA) where: Base-Base interactions energy: -441.264 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.042 local terms energy: -161.237312 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.694 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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -590.134107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.134107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.303731 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.157 local terms energy: -160.156505 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -586.804600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.804600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.899291 (E_RNA) where: Base-Base interactions energy: -428.396 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.244 local terms energy: -158.259496 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -53.213 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -561.724463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.724463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.583209 (E_RNA) where: Base-Base interactions energy: -415.872 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.011 local terms energy: -146.700760 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -579.307426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.307426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.895946 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.018 local terms energy: -162.562690 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -569.265851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.265851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.752511 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.011 local terms energy: -156.925606 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -555.260712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.260712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.634811 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.053 local terms energy: -150.004065 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -50.078 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: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -562.080561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.080561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.230440 (E_RNA) where: Base-Base interactions energy: -412.742 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.414 local terms energy: -149.803619 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -474.510229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.510229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.704997 (E_RNA) where: Base-Base interactions energy: -351.859 where: short stacking energy: -119.308 Base-Backbone interact. energy: -0.308 local terms energy: -124.537837 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -497.618218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.618218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.351413 (E_RNA) where: Base-Base interactions energy: -374.768 where: short stacking energy: -140.323 Base-Backbone interact. energy: 0.133 local terms energy: -123.717215 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -38.638 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: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -603.261709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.261709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.592072 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.584 local terms energy: -165.412763 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -52.145 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -600.415115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.415115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.592592 (E_RNA) where: Base-Base interactions energy: -440.392 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.038 local terms energy: -160.162309 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -590.358420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.358420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.606399 (E_RNA) where: Base-Base interactions energy: -427.284 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.482 local terms energy: -162.841060 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -51.269 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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -564.401414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.401414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.699811 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.247 local terms energy: -134.661114 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -48.824 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: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -573.056236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.056236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.372781 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.001 local terms energy: -154.968849 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -575.644797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.644797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900213 (E_RNA) where: Base-Base interactions energy: -420.210 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.001 local terms energy: -155.689309 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -49.427 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: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -560.410909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.410909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.558500 (E_RNA) where: Base-Base interactions energy: -413.365 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.000 local terms energy: -147.433368 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -552.827155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.827155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.239314 (E_RNA) where: Base-Base interactions energy: -398.788 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.088 local terms energy: -154.363074 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.683 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -512.717610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.717610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.308168 (E_RNA) where: Base-Base interactions energy: -384.429 where: short stacking energy: -139.133 Base-Backbone interact. energy: 2.657 local terms energy: -131.545087 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -463.713647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.713647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.906831 (E_RNA) where: Base-Base interactions energy: -347.741 where: short stacking energy: -131.023 Base-Backbone interact. energy: 0.080 local terms energy: -119.245942 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -610.319337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.319337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.578966 (E_RNA) where: Base-Base interactions energy: -443.156 where: short stacking energy: -175.545 Base-Backbone interact. energy: 0.205 local terms energy: -167.627355 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -594.377393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.377393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.689709 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.000 local terms energy: -163.596780 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -589.048639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.048639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.198393 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -170.364 Base-Backbone interact. energy: -0.003 local terms energy: -152.155527 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -582.419697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.419697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662641 (E_RNA) where: Base-Base interactions energy: -429.220 where: short stacking energy: -168.876 Base-Backbone interact. energy: 0.132 local terms energy: -153.575069 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -547.848843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.848843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.140040 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.003 local terms energy: -132.503977 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -563.431239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.431239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.220973 (E_RNA) where: Base-Base interactions energy: -410.915 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.002 local terms energy: -156.324323 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -571.330535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.330535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.640893 (E_RNA) where: Base-Base interactions energy: -420.815 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.004 local terms energy: -150.822069 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.910 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: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -570.171611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.171611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.383916 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.004 local terms energy: -147.062615 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -50.213 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -511.323710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.323710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.171953 (E_RNA) where: Base-Base interactions energy: -359.250 where: short stacking energy: -131.421 Base-Backbone interact. energy: -1.099 local terms energy: -152.854331 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -476.775214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.775214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.417768 (E_RNA) where: Base-Base interactions energy: -371.231 where: short stacking energy: -138.132 Base-Backbone interact. energy: 3.674 local terms energy: -111.861402 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -603.608027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.608027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706622 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.361 local terms energy: -166.684209 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -605.806320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.806320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.948068 (E_RNA) where: Base-Base interactions energy: -437.888 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.412 local terms energy: -167.647744 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -49.287 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: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -594.292560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.292560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.575018 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.001 local terms energy: -162.355501 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -590.396173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.396173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.487094 (E_RNA) where: Base-Base interactions energy: -430.256 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.044 local terms energy: -160.187251 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -556.127778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.127778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.267202 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.001 local terms energy: -143.294008 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -46.867 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: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -573.342591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.342591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.674802 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.006 local terms energy: -149.797553 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -557.628581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.628581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.939304 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.002 local terms energy: -140.862132 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -559.637486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.637486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.941166 (E_RNA) where: Base-Base interactions energy: -410.563 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.008 local terms energy: -149.369813 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.144 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: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -487.502060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.502060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.513001 (E_RNA) where: Base-Base interactions energy: -375.223 where: short stacking energy: -135.920 Base-Backbone interact. energy: 6.991 local terms energy: -121.450096 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -470.037558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.037558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.802464 (E_RNA) where: Base-Base interactions energy: -353.916 where: short stacking energy: -129.348 Base-Backbone interact. energy: 2.128 local terms energy: -125.014727 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -603.028101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.028101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.227505 (E_RNA) where: Base-Base interactions energy: -437.678 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.122 local terms energy: -165.427351 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -52.631 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: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -591.741374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.741374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.742811 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -172.250 Base-Backbone interact. energy: -0.002 local terms energy: -155.518300 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -589.778632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430866 (E_RNA) where: Base-Base interactions energy: -434.276 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.041 local terms energy: -156.114385 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -50.181 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: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -587.921907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.921907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.118755 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.006 local terms energy: -164.407277 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -50.508 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: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -563.429585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.429585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.781061 (E_RNA) where: Base-Base interactions energy: -414.709 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.469 local terms energy: -148.603190 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -45.986 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: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -574.373232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.373232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.678745 (E_RNA) where: Base-Base interactions energy: -428.239 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.001 local terms energy: -146.438602 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -48.939 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: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -568.218094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.218094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.434982 (E_RNA) where: Base-Base interactions energy: -422.187 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.001 local terms energy: -149.003369 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -560.548692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.548692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.104964 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -164.614 Base-Backbone interact. energy: 0.648 local terms energy: -136.357141 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -51.143 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: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -491.033843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.033843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.613034 (E_RNA) where: Base-Base interactions energy: -357.287 where: short stacking energy: -134.579 Base-Backbone interact. energy: -1.161 local terms energy: -140.861834 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -453.279216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.279216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.159700 (E_RNA) where: Base-Base interactions energy: -342.094 where: short stacking energy: -125.629 Base-Backbone interact. energy: 1.905 local terms energy: -116.971462 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -606.972204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.972204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.047546 (E_RNA) where: Base-Base interactions energy: -440.500 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.124 local terms energy: -166.423991 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -51.030 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: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -596.773278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.773278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.994770 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.158 local terms energy: -166.704734 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -595.336735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.336735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.487064 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.001 local terms energy: -161.605037 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -582.037800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.037800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.215425 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.050 local terms energy: -152.079641 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -562.218727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.218727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.445933 (E_RNA) where: Base-Base interactions energy: -409.173 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.004 local terms energy: -153.268973 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -46.215 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: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -564.857157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.857157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.047788 (E_RNA) where: Base-Base interactions energy: -419.963 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.002 local terms energy: -145.082338 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -49.361 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: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -564.001224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.001224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.280267 (E_RNA) where: Base-Base interactions energy: -409.657 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.170 local terms energy: -154.452952 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -49.375 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: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -552.765505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.765505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.012994 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.009 local terms energy: -138.168737 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -46.543 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: 390 Temperature: 1.300000 Total energy: -492.350941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.350941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.123515 (E_RNA) where: Base-Base interactions energy: -376.751 where: short stacking energy: -137.124 Base-Backbone interact. energy: -0.733 local terms energy: -122.476125 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.837 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -470.672875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.672875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.464222 (E_RNA) where: Base-Base interactions energy: -359.438 where: short stacking energy: -132.989 Base-Backbone interact. energy: 0.199 local terms energy: -113.225550 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -607.504768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.504768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.643564 (E_RNA) where: Base-Base interactions energy: -439.046 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.002 local terms energy: -168.595539 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -594.430682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.430682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.626494 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.045 local terms energy: -158.961708 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -50.151 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -594.686539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.686539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.935164 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.004 local terms energy: -158.241073 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -50.777 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: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -589.585870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.585870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.753143 (E_RNA) where: Base-Base interactions energy: -427.114 where: short stacking energy: -162.571 Base-Backbone interact. energy: 0.627 local terms energy: -164.828142 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -567.560041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.560041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.089886 (E_RNA) where: Base-Base interactions energy: -414.871 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.414 local terms energy: -152.805221 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -48.850 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: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -571.707934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.707934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.669787 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.001 local terms energy: -161.410434 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -50.682 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: 391 Temperature: 1.200000 Total energy: -554.715492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.715492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.131271 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.825 local terms energy: -144.440953 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -47.719 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: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -547.160186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.160186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.660963 (E_RNA) where: Base-Base interactions energy: -403.217 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.014 local terms energy: -144.429900 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -48.274 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -483.272680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.272680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.154889 (E_RNA) where: Base-Base interactions energy: -365.127 where: short stacking energy: -133.899 Base-Backbone interact. energy: -0.317 local terms energy: -128.184868 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -480.976765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.976765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.975990 (E_RNA) where: Base-Base interactions energy: -359.017 where: short stacking energy: -127.261 Base-Backbone interact. energy: -0.842 local terms energy: -122.117678 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -603.157345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.157345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.480112 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.000 local terms energy: -160.928875 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -595.871435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.087763 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.575 local terms energy: -161.398802 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -591.571532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.571532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.698099 (E_RNA) where: Base-Base interactions energy: -433.783 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.001 local terms energy: -157.914141 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -578.286400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.286400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.458133 (E_RNA) where: Base-Base interactions energy: -428.310 where: short stacking energy: -162.307 Base-Backbone interact. energy: 1.693 local terms energy: -153.189206 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -571.096034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.096034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.728414 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.202 local terms energy: -153.175003 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -558.688539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.688539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.158434 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.123 local terms energy: -137.026913 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -45.527 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: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -556.090432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.090432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.739447 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.122 local terms energy: -144.313567 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -552.958193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.958193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.268858 (E_RNA) where: Base-Base interactions energy: -414.542 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.157 local terms energy: -138.569788 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -44.589 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: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -483.399433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.399433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.433085 (E_RNA) where: Base-Base interactions energy: -369.686 where: short stacking energy: -137.605 Base-Backbone interact. energy: -0.915 local terms energy: -118.167893 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -492.748198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.748198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.549147 (E_RNA) where: Base-Base interactions energy: -369.543 where: short stacking energy: -136.893 Base-Backbone interact. energy: 1.281 local terms energy: -127.287002 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -608.279002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.279002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.736069 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -174.279 Base-Backbone interact. energy: -0.000 local terms energy: -167.287997 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -51.183 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: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -603.212117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.212117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.303505 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.001 local terms energy: -164.052848 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -591.215687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.215687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.673300 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.000 local terms energy: -167.299068 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -52.152 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: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -581.905484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.528658 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.323 local terms energy: -161.743244 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -559.241074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.241074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.668276 (E_RNA) where: Base-Base interactions energy: -414.119 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.051 local terms energy: -145.498289 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -564.403841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.403841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801588 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.280 local terms energy: -152.354877 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -569.326030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.326030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.777326 (E_RNA) where: Base-Base interactions energy: -414.500 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.001 local terms energy: -155.276187 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.899 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: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -543.172322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.172322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.626714 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -146.941 Base-Backbone interact. energy: -0.245 local terms energy: -148.419269 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -48.872 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: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -495.904849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.904849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.322491 (E_RNA) where: Base-Base interactions energy: -368.981 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.113 local terms energy: -129.965217 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -498.499101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.499101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.656327 (E_RNA) where: Base-Base interactions energy: -361.175 where: short stacking energy: -130.999 Base-Backbone interact. energy: -0.126 local terms energy: -142.355458 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -606.950703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.950703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.273264 (E_RNA) where: Base-Base interactions energy: -442.946 where: short stacking energy: -173.634 Base-Backbone interact. energy: -0.516 local terms energy: -163.811147 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -600.810345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.810345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.000383 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.286 local terms energy: -169.161014 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -592.318612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.318612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.555455 (E_RNA) where: Base-Base interactions energy: -428.031 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.000 local terms energy: -164.524288 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -580.991086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.991086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.425164 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.004 local terms energy: -161.503889 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -547.378523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.378523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.932824 (E_RNA) where: Base-Base interactions energy: -401.292 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.002 local terms energy: -148.750082 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -565.222790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.222790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.424546 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.011 local terms energy: -148.405970 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -49.569 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: 394 Temperature: 1.200000 Total energy: -572.652478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.024466 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.122 local terms energy: -153.820856 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -48.758 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: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -549.809632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.809632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.868349 (E_RNA) where: Base-Base interactions energy: -402.740 where: short stacking energy: -145.104 Base-Backbone interact. energy: -0.293 local terms energy: -146.835460 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.220 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: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -505.843932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.843932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.026590 (E_RNA) where: Base-Base interactions energy: -382.870 where: short stacking energy: -141.883 Base-Backbone interact. energy: -0.026 local terms energy: -123.130490 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -37.987 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: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -488.035698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.035698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.660277 (E_RNA) where: Base-Base interactions energy: -377.776 where: short stacking energy: -142.201 Base-Backbone interact. energy: 0.214 local terms energy: -111.354743 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -605.944007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.944007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.138661 (E_RNA) where: Base-Base interactions energy: -446.836 where: short stacking energy: -174.688 Base-Backbone interact. energy: -0.001 local terms energy: -159.468838 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -603.219485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.219485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.466600 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.632 local terms energy: -170.257830 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -599.291326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.291326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.412411 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.394 local terms energy: -169.207558 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -584.554478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.554478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.023857 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.412 local terms energy: -159.425267 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.287 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: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -550.891877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.891877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.084750 (E_RNA) where: Base-Base interactions energy: -412.259 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.627 local terms energy: -138.199037 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -561.208497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.208497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489486 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.166 local terms energy: -151.220400 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -48.694 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: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -564.482289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.482289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.799225 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.001 local terms energy: -154.139388 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -559.698079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.849346 (E_RNA) where: Base-Base interactions energy: -409.449 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.608 local terms energy: -149.791830 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -46.572 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -510.662283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.662283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.947280 (E_RNA) where: Base-Base interactions energy: -388.145 where: short stacking energy: -147.705 Base-Backbone interact. energy: 3.170 local terms energy: -125.972103 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -38.977 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: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -481.257597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.257597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.604085 (E_RNA) where: Base-Base interactions energy: -364.904 where: short stacking energy: -138.023 Base-Backbone interact. energy: -0.105 local terms energy: -122.922159 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -614.816578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.816578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.256643 (E_RNA) where: Base-Base interactions energy: -443.771 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.001 local terms energy: -171.485065 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -602.511536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.511536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.623731 (E_RNA) where: Base-Base interactions energy: -441.979 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.005 local terms energy: -160.639600 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -585.370409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.370409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.649819 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.001 local terms energy: -155.295652 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -588.605557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.605557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.034101 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.034 local terms energy: -159.514625 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -582.574804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.574804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.791715 (E_RNA) where: Base-Base interactions energy: -423.746 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.000 local terms energy: -159.045703 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -49.426 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: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -552.691686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.691686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.095290 (E_RNA) where: Base-Base interactions energy: -414.725 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.056 local terms energy: -138.314582 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -45.631 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: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -567.228343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.228343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.420088 (E_RNA) where: Base-Base interactions energy: -418.078 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.070 local terms energy: -149.272617 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -47.222 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: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -550.683958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.683958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.860371 (E_RNA) where: Base-Base interactions energy: -404.513 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.018 local terms energy: -146.329355 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -48.461 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: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -496.133753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.133753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.021036 (E_RNA) where: Base-Base interactions energy: -372.078 where: short stacking energy: -139.584 Base-Backbone interact. energy: 1.513 local terms energy: -126.858502 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.887 (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: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -487.112909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.112909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.883386 (E_RNA) where: Base-Base interactions energy: -358.375 where: short stacking energy: -129.076 Base-Backbone interact. energy: -1.137 local terms energy: -130.370990 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -606.833225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.833225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.008097 (E_RNA) where: Base-Base interactions energy: -442.494 where: short stacking energy: -174.795 Base-Backbone interact. energy: -0.003 local terms energy: -164.511068 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -50.710 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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -593.684408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.684408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879790 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.001 local terms energy: -163.209131 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -50.105 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: 397 Temperature: 1.000000 Total energy: -598.321050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.321050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387750 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.001 local terms energy: -161.244575 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -591.569011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.569011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.810968 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.001 local terms energy: -151.887252 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -581.834968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.834968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943203 (E_RNA) where: Base-Base interactions energy: -419.459 where: short stacking energy: -159.220 Base-Backbone interact. energy: 0.353 local terms energy: -162.845889 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.108 (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: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -567.008997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.008997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.283383 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.111 local terms energy: -144.782287 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -49.849 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -557.170001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.170001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.501561 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.012 local terms energy: -147.438380 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -47.871 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: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -554.741908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.741908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.367406 (E_RNA) where: Base-Base interactions energy: -401.532 where: short stacking energy: -153.694 Base-Backbone interact. energy: 0.298 local terms energy: -154.133296 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -48.967 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: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -491.658077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.658077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.481537 (E_RNA) where: Base-Base interactions energy: -368.237 where: short stacking energy: -136.164 Base-Backbone interact. energy: -0.588 local terms energy: -124.030882 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -500.104864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.104864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.686886 (E_RNA) where: Base-Base interactions energy: -377.598 where: short stacking energy: -141.134 Base-Backbone interact. energy: -0.714 local terms energy: -122.375536 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -607.157946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.157946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286030 (E_RNA) where: Base-Base interactions energy: -436.769 where: short stacking energy: -174.452 Base-Backbone interact. energy: -0.000 local terms energy: -170.516505 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -53.102 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -603.709259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.709259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.108596 (E_RNA) where: Base-Base interactions energy: -441.457 where: short stacking energy: -170.635 Base-Backbone interact. energy: -0.003 local terms energy: -162.649089 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.561 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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -598.783980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.783980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.883414 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.238 local terms energy: -163.435600 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -49.994 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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -590.305309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.305309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.399021 (E_RNA) where: Base-Base interactions energy: -435.545 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.001 local terms energy: -154.852649 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -574.571126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.571126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.379149 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.002 local terms energy: -148.124287 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -559.989272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.989272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.336719 (E_RNA) where: Base-Base interactions energy: -414.233 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.288 local terms energy: -145.968058 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -547.525632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.525632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014713 (E_RNA) where: Base-Base interactions energy: -404.480 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.043 local terms energy: -143.492070 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -546.144437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.144437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.439170 (E_RNA) where: Base-Base interactions energy: -400.270 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.017 local terms energy: -146.152530 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.357 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: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -489.037383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.037383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.683193 (E_RNA) where: Base-Base interactions energy: -361.957 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.081 local terms energy: -128.670908 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -472.943212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.943212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.465951 (E_RNA) where: Base-Base interactions energy: -338.406 where: short stacking energy: -122.685 Base-Backbone interact. energy: 0.172 local terms energy: -136.231800 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -40.910 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: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -599.156796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.156796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.318434 (E_RNA) where: Base-Base interactions energy: -442.154 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.001 local terms energy: -157.162911 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -50.288 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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -597.079069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.079069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.564768 (E_RNA) where: Base-Base interactions energy: -443.272 where: short stacking energy: -176.503 Base-Backbone interact. energy: -0.984 local terms energy: -153.308533 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.739 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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -595.557912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.764455 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.002 local terms energy: -163.723003 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.059 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: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -579.282673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.282673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.583166 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.002 local terms energy: -155.853533 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -48.732 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: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -572.167819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.167819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487555 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.006 local terms energy: -155.963292 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -49.337 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: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -555.992994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.992994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.193050 (E_RNA) where: Base-Base interactions energy: -412.259 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.539 local terms energy: -143.394823 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -48.478 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -557.561681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.561681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.713651 (E_RNA) where: Base-Base interactions energy: -406.521 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.006 local terms energy: -152.091273 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -549.147149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.147149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.999705 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.018 local terms energy: -135.657743 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -48.217 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -500.180461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.180461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.000556 (E_RNA) where: Base-Base interactions energy: -366.016 where: short stacking energy: -136.511 Base-Backbone interact. energy: 1.717 local terms energy: -138.726698 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -480.354696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.354696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.563731 (E_RNA) where: Base-Base interactions energy: -374.596 where: short stacking energy: -136.240 Base-Backbone interact. energy: 4.418 local terms energy: -114.386184 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -601.090426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.306478 (E_RNA) where: Base-Base interactions energy: -442.724 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.015 local terms energy: -158.567447 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -597.871857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.871857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978330 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.000 local terms energy: -164.917097 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -584.775109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.775109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.140874 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.042 local terms energy: -154.251777 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -49.812 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -588.795499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.795499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.955972 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -167.257 Base-Backbone interact. energy: 0.385 local terms energy: -164.156198 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -49.521 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: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -561.101672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.101672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.355296 (E_RNA) where: Base-Base interactions energy: -412.151 where: short stacking energy: -157.304 Base-Backbone interact. energy: -0.004 local terms energy: -149.200803 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -564.142910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.142910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.407722 (E_RNA) where: Base-Base interactions energy: -420.084 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.003 local terms energy: -144.320957 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -561.494344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.494344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.897848 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.088 local terms energy: -137.514725 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -538.246841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.246841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.731454 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.101 local terms energy: -142.985424 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -47.239 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: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -516.848746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.848746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.052272 (E_RNA) where: Base-Base interactions energy: -386.091 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.414 local terms energy: -131.547848 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -37.642 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: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -479.607104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.607104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.094708 (E_RNA) where: Base-Base interactions energy: -350.345 where: short stacking energy: -130.376 Base-Backbone interact. energy: -1.170 local terms energy: -129.579633 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -607.641283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.641283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.856061 (E_RNA) where: Base-Base interactions energy: -440.147 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.041 local terms energy: -167.667922 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -49.201 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -595.079642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.079642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.216945 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.004 local terms energy: -160.611599 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -595.241894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.241894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.447241 (E_RNA) where: Base-Base interactions energy: -431.606 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.002 local terms energy: -163.839241 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.256 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: 401 Temperature: 1.050000 Total energy: -584.617724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.617724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739089 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.002 local terms energy: -158.765985 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -49.621 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: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -559.336735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.336735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.560653 (E_RNA) where: Base-Base interactions energy: -410.637 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.285 local terms energy: -149.363514 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -568.543338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.543338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.697064 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.042 local terms energy: -156.975933 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.855 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -562.311474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.311474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.673137 (E_RNA) where: Base-Base interactions energy: -421.430 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.000 local terms energy: -141.949887 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -544.725865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.725865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.947704 (E_RNA) where: Base-Base interactions energy: -411.541 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.008 local terms energy: -133.641636 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -485.100871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.100871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.536982 (E_RNA) where: Base-Base interactions energy: -360.859 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.749 local terms energy: -126.232619 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -496.535252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.535252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.062312 (E_RNA) where: Base-Base interactions energy: -372.383 where: short stacking energy: -139.222 Base-Backbone interact. energy: 0.338 local terms energy: -130.018096 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -604.892805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.892805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.011401 (E_RNA) where: Base-Base interactions energy: -449.475 where: short stacking energy: -171.609 Base-Backbone interact. energy: -0.245 local terms energy: -155.291241 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -50.755 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -605.036148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.497301 (E_RNA) where: Base-Base interactions energy: -431.965 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.289 local terms energy: -173.242346 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -51.807 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: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -589.775152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.775152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.185931 (E_RNA) where: Base-Base interactions energy: -424.959 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.001 local terms energy: -165.226516 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -51.849 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: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -594.823577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.823577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.351608 (E_RNA) where: Base-Base interactions energy: -437.779 where: short stacking energy: -171.630 Base-Backbone interact. energy: -0.003 local terms energy: -157.568901 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -585.745759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.215961 (E_RNA) where: Base-Base interactions energy: -424.616 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.088 local terms energy: -161.512040 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -569.877566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.877566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.138523 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.244 local terms energy: -153.943534 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -540.173139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.173139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.617251 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.033 local terms energy: -129.675036 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -48.361 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: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -547.628628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.628628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.998840 (E_RNA) where: Base-Base interactions energy: -415.734 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.027 local terms energy: -133.337317 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -501.128179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.128179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.395914 (E_RNA) where: Base-Base interactions energy: -372.887 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.883 local terms energy: -129.626448 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -498.690524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.690524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.537775 (E_RNA) where: Base-Base interactions energy: -369.560 where: short stacking energy: -135.105 Base-Backbone interact. energy: -0.104 local terms energy: -130.874423 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -596.405885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.405885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.881236 (E_RNA) where: Base-Base interactions energy: -435.627 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.001 local terms energy: -161.685482 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -592.939282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.939282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.257259 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.156 local terms energy: -155.083920 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -595.847311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.847311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039836 (E_RNA) where: Base-Base interactions energy: -436.419 where: short stacking energy: -177.041 Base-Backbone interact. energy: -0.001 local terms energy: -159.620183 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -584.642726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.642726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.199981 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.001 local terms energy: -155.203668 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -576.032133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.032133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.596641 (E_RNA) where: Base-Base interactions energy: -421.722 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.001 local terms energy: -154.873055 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -50.561 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: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -545.479538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.479538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.529900 (E_RNA) where: Base-Base interactions energy: -408.714 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.225 local terms energy: -136.766424 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -563.796181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.796181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.308300 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.001 local terms energy: -141.629864 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -552.060982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.060982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.698197 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -156.897 Base-Backbone interact. energy: 0.451 local terms energy: -144.697994 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -498.583388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.583388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.532001 (E_RNA) where: Base-Base interactions energy: -368.382 where: short stacking energy: -133.925 Base-Backbone interact. energy: -0.071 local terms energy: -131.078993 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -488.004261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.004261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.698558 (E_RNA) where: Base-Base interactions energy: -375.200 where: short stacking energy: -132.095 Base-Backbone interact. energy: 3.498 local terms energy: -119.819014 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -606.690878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.690878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.985900 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.580 local terms energy: -166.317838 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -606.475932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.475932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.826958 (E_RNA) where: Base-Base interactions energy: -439.281 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.041 local terms energy: -167.504232 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -50.401 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: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -595.592666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.592666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.783205 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.126 local terms energy: -158.493889 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -51.928 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -575.906141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.158567 (E_RNA) where: Base-Base interactions energy: -420.199 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.005 local terms energy: -155.954098 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.872 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: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -566.902764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.902764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312922 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.124 local terms energy: -152.735796 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -49.015 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: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -560.184963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.508448 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.156 local terms energy: -146.335975 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -565.312958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.312958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684390 (E_RNA) where: Base-Base interactions energy: -414.571 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.002 local terms energy: -151.112246 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -47.033 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: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -555.907868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.907868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.109413 (E_RNA) where: Base-Base interactions energy: -404.810 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.004 local terms energy: -151.954496 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -505.167447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.167447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.970804 (E_RNA) where: Base-Base interactions energy: -372.573 where: short stacking energy: -145.551 Base-Backbone interact. energy: -0.361 local terms energy: -133.037214 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -40.353 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: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -478.352677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.352677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.253773 (E_RNA) where: Base-Base interactions energy: -353.027 where: short stacking energy: -132.810 Base-Backbone interact. energy: 0.775 local terms energy: -131.275124 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -601.477905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.477905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.794777 (E_RNA) where: Base-Base interactions energy: -434.782 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.136 local terms energy: -166.876406 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -598.342531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.342531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.705900 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.002 local terms energy: -166.105216 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -50.155 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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -588.836577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.836577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.047984 (E_RNA) where: Base-Base interactions energy: -424.759 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.001 local terms energy: -164.287943 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -579.694978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.694978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.811697 (E_RNA) where: Base-Base interactions energy: -425.698 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.004 local terms energy: -154.109282 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -50.850 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -563.012408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.012408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.327566 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.005 local terms energy: -148.957522 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -46.080 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: 405 Temperature: 1.150000 Total energy: -571.637408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.637408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.011409 (E_RNA) where: Base-Base interactions energy: -428.876 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.001 local terms energy: -143.833010 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -550.994020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.994020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.446176 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.025 local terms energy: -139.660173 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -47.488 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: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -550.385476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.385476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.984951 (E_RNA) where: Base-Base interactions energy: -402.141 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.018 local terms energy: -149.669174 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -500.551920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.551920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.460317 (E_RNA) where: Base-Base interactions energy: -368.330 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.515 local terms energy: -132.615303 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -39.296 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: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -471.095697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.095697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.574245 (E_RNA) where: Base-Base interactions energy: -345.754 where: short stacking energy: -129.993 Base-Backbone interact. energy: 1.010 local terms energy: -131.594663 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -600.230072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.230072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.369016 (E_RNA) where: Base-Base interactions energy: -439.958 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.001 local terms energy: -160.410380 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -52.416 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: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -601.316712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.316712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.455852 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.525 local terms energy: -171.414155 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -51.438 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: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -588.758635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.758635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.832536 (E_RNA) where: Base-Base interactions energy: -434.771 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.002 local terms energy: -154.059314 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -51.501 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: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -575.697657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.697657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.081061 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.164 local terms energy: -157.100520 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -579.267210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.267210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.799867 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.137 local terms energy: -154.562647 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -48.617 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: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -565.446363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.446363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.703539 (E_RNA) where: Base-Base interactions energy: -417.488 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.124 local terms energy: -150.236526 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -566.649621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.649621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.795916 (E_RNA) where: Base-Base interactions energy: -417.193 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.000 local terms energy: -149.602437 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -48.634 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: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -536.250694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.250694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.675881 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -145.007 Base-Backbone interact. energy: -0.010 local terms energy: -142.971575 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -47.762 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: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -509.135609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.135609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.860860 (E_RNA) where: Base-Base interactions energy: -383.532 where: short stacking energy: -138.420 Base-Backbone interact. energy: -0.963 local terms energy: -125.365395 where: bonds (distance) C4'-P energy: -9.760 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -487.201904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.201904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.619724 (E_RNA) where: Base-Base interactions energy: -353.840 where: short stacking energy: -131.505 Base-Backbone interact. energy: 0.439 local terms energy: -135.439507 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -602.676539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.676539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.963141 (E_RNA) where: Base-Base interactions energy: -434.747 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.000 local terms energy: -168.216081 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.153 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: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -596.606977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.606977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782865 (E_RNA) where: Base-Base interactions energy: -432.333 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.005 local terms energy: -164.444406 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.799 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: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -605.749653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.749653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.152058 (E_RNA) where: Base-Base interactions energy: -441.133 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.004 local terms energy: -165.014478 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.000 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: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -580.693108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.693108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.886026 (E_RNA) where: Base-Base interactions energy: -425.385 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.001 local terms energy: -155.499940 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -579.380304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.380304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.580618 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.003 local terms energy: -146.954573 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.472 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: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -575.290239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.705650 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.001 local terms energy: -155.315010 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -568.103921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.103921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.987400 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.002 local terms energy: -152.278527 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -543.201590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.201590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.955848 (E_RNA) where: Base-Base interactions energy: -398.872 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.533 local terms energy: -144.550732 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -504.657309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.657309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.692234 (E_RNA) where: Base-Base interactions energy: -375.149 where: short stacking energy: -145.137 Base-Backbone interact. energy: 4.548 local terms energy: -135.091043 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -40.971 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: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -469.639344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.639344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.817023 (E_RNA) where: Base-Base interactions energy: -343.866 where: short stacking energy: -122.139 Base-Backbone interact. energy: 1.853 local terms energy: -130.803984 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -601.318633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.318633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.721167 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.042 local terms energy: -172.109726 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -50.086 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: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -590.693944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.693944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.344020 (E_RNA) where: Base-Base interactions energy: -432.005 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.001 local terms energy: -159.338355 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.412 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: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -596.846349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.846349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.896796 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.001 local terms energy: -155.153331 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -50.306 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: 408 Temperature: 1.050000 Total energy: -578.602678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.602678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.055394 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.445 local terms energy: -157.647552 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -580.339125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.339125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.479492 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.001 local terms energy: -159.967505 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -47.503 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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -565.034709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.034709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422027 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.005 local terms energy: -150.439724 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -50.018 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: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -566.772907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.772907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.125299 (E_RNA) where: Base-Base interactions energy: -413.542 where: short stacking energy: -156.292 Base-Backbone interact. energy: 0.481 local terms energy: -154.064140 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.757 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -558.550796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.550796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.234340 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.242 local terms energy: -151.188653 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -501.015544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.015544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.679939 (E_RNA) where: Base-Base interactions energy: -373.820 where: short stacking energy: -130.704 Base-Backbone interact. energy: -1.002 local terms energy: -126.858438 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -42.866 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: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -453.490342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.490342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.853048 (E_RNA) where: Base-Base interactions energy: -344.317 where: short stacking energy: -136.466 Base-Backbone interact. energy: 2.242 local terms energy: -115.777873 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -599.351771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.351771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.658964 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.005 local terms energy: -161.699963 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -597.193194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.193194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.412246 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.001 local terms energy: -156.628055 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.449 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: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -592.879817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.879817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.960388 (E_RNA) where: Base-Base interactions energy: -440.715 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.164 local terms energy: -152.080591 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -577.980408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.980408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.455342 (E_RNA) where: Base-Base interactions energy: -420.718 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.002 local terms energy: -157.734872 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -48.582 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: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -565.513615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.513615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.813330 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.003 local terms energy: -142.177540 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -46.911 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: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -568.427605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.427605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.680054 (E_RNA) where: Base-Base interactions energy: -411.778 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.185 local terms energy: -156.717119 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -561.564391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.564391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.769185 (E_RNA) where: Base-Base interactions energy: -409.371 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.002 local terms energy: -152.395244 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -47.496 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: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -554.540978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.540978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.646046 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.005 local terms energy: -135.695408 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -514.544482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.544482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.289698 (E_RNA) where: Base-Base interactions energy: -373.401 where: short stacking energy: -138.894 Base-Backbone interact. energy: -0.651 local terms energy: -143.237811 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -453.285345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.285345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.536069 (E_RNA) where: Base-Base interactions energy: -324.987 where: short stacking energy: -120.050 Base-Backbone interact. energy: -0.150 local terms energy: -129.889858 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -603.189211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.189211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.272306 (E_RNA) where: Base-Base interactions energy: -443.739 where: short stacking energy: -172.386 Base-Backbone interact. energy: -0.002 local terms energy: -159.531389 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -49.317 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -586.276211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.276211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.484293 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -164.293 Base-Backbone interact. energy: -1.087 local terms energy: -158.401397 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -48.166 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: 410 Temperature: 1.000000 Total energy: -589.668241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.668241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.059849 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.278 local terms energy: -160.306251 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -590.260988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.260988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.637400 (E_RNA) where: Base-Base interactions energy: -435.826 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.239 local terms energy: -154.572423 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -48.953 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: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -558.855463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.139428 (E_RNA) where: Base-Base interactions energy: -411.992 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.046 local terms energy: -147.100799 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -47.313 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: 410 Temperature: 1.150000 Total energy: -554.485323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.485323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165383 (E_RNA) where: Base-Base interactions energy: -410.437 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.002 local terms energy: -144.725859 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -553.990880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.990880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.356231 (E_RNA) where: Base-Base interactions energy: -400.285 where: short stacking energy: -154.293 Base-Backbone interact. energy: -0.076 local terms energy: -153.995416 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -46.769 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: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -542.976943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.976943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.472361 (E_RNA) where: Base-Base interactions energy: -404.925 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.003 local terms energy: -138.544894 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -46.984 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: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -514.267049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.267049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.204058 (E_RNA) where: Base-Base interactions energy: -375.342 where: short stacking energy: -142.987 Base-Backbone interact. energy: 0.145 local terms energy: -140.007653 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -38.978 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: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -461.599719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.599719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.293363 (E_RNA) where: Base-Base interactions energy: -338.365 where: short stacking energy: -128.827 Base-Backbone interact. energy: 0.503 local terms energy: -127.431200 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 3.694 (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: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -607.525088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.525088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.566270 (E_RNA) where: Base-Base interactions energy: -443.205 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.296 local terms energy: -164.065347 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -597.244472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.244472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.453425 (E_RNA) where: Base-Base interactions energy: -436.330 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.158 local terms energy: -160.966043 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.321 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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -592.190813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.190813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.691601 (E_RNA) where: Base-Base interactions energy: -423.608 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.001 local terms energy: -169.083053 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -50.782 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: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -584.524929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.524929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.781112 (E_RNA) where: Base-Base interactions energy: -433.936 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.013 local terms energy: -150.831550 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -50.564 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: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -560.126950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.126950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.679637 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.006 local terms energy: -139.098161 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -47.038 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: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -573.684556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.684556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.948665 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.001 local terms energy: -155.262741 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -550.604307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.604307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.171035 (E_RNA) where: Base-Base interactions energy: -398.716 where: short stacking energy: -153.728 Base-Backbone interact. energy: -0.040 local terms energy: -152.414578 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -48.872 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: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -551.705440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.705440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.392661 (E_RNA) where: Base-Base interactions energy: -412.553 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.077 local terms energy: -139.762883 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -48.531 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: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -522.780049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.780049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.472713 (E_RNA) where: Base-Base interactions energy: -389.433 where: short stacking energy: -141.931 Base-Backbone interact. energy: 1.920 local terms energy: -135.959736 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -474.405212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.405212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.316556 (E_RNA) where: Base-Base interactions energy: -355.520 where: short stacking energy: -138.689 Base-Backbone interact. energy: -0.148 local terms energy: -120.484881 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -606.390794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.390794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.452770 (E_RNA) where: Base-Base interactions energy: -444.439 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.282 local terms energy: -161.732177 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -598.580456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.580456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.885770 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.213 local terms energy: -162.217007 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -590.028518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.028518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459705 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.280 local terms energy: -161.016755 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -47.929 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: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -586.382312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.382312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.597499 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.691 local terms energy: -160.627271 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -47.713 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: 412 Temperature: 1.100000 Total energy: -575.906072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.188872 (E_RNA) where: Base-Base interactions energy: -417.500 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.002 local terms energy: -158.686199 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -563.369734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.369734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.141318 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.286 local terms energy: -146.606835 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -48.082 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: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -570.303737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.303737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.469951 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.281 local terms energy: -156.562247 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -51.582 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -550.021414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.021414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.095962 (E_RNA) where: Base-Base interactions energy: -421.437 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.028 local terms energy: -128.630628 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -47.443 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: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -496.463497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.463497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.491691 (E_RNA) where: Base-Base interactions energy: -375.281 where: short stacking energy: -136.071 Base-Backbone interact. energy: 2.652 local terms energy: -124.863461 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -38.050 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: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -491.241084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.241084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.780825 (E_RNA) where: Base-Base interactions energy: -362.777 where: short stacking energy: -135.572 Base-Backbone interact. energy: -0.730 local terms energy: -128.273989 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -35.470 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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -599.577130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.577130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.795673 (E_RNA) where: Base-Base interactions energy: -442.199 where: short stacking energy: -174.981 Base-Backbone interact. energy: -0.001 local terms energy: -157.595160 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -597.387613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.387613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.051033 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.445 local terms energy: -158.588369 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -582.228292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.228292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.346324 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.292 local terms energy: -156.800496 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -45.828 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: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -593.219567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.219567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316345 (E_RNA) where: Base-Base interactions energy: -433.600 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.010 local terms energy: -159.706900 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.894 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: 413 Temperature: 1.100000 Total energy: -589.003208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.003208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.400940 (E_RNA) where: Base-Base interactions energy: -430.164 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.124 local terms energy: -159.113393 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -47.940 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: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -563.751916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.751916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.658785 (E_RNA) where: Base-Base interactions energy: -417.382 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.413 local terms energy: -146.863872 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -49.946 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -549.475203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.475203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.929771 (E_RNA) where: Base-Base interactions energy: -414.648 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.005 local terms energy: -135.276448 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -47.487 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: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -506.874978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.874978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.463666 (E_RNA) where: Base-Base interactions energy: -369.318 where: short stacking energy: -134.964 Base-Backbone interact. energy: 0.460 local terms energy: -141.605492 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -540.819354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.819354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.334817 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -147.781 Base-Backbone interact. energy: -0.164 local terms energy: -147.008489 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -45.839 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: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -485.110028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.110028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.142831 (E_RNA) where: Base-Base interactions energy: -371.026 where: short stacking energy: -145.770 Base-Backbone interact. energy: -0.184 local terms energy: -115.932452 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -602.992157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.992157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.233610 (E_RNA) where: Base-Base interactions energy: -439.168 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.002 local terms energy: -164.452491 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -588.937722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.937722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.190437 (E_RNA) where: Base-Base interactions energy: -431.284 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.000 local terms energy: -157.905745 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -584.532656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.679876 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.010 local terms energy: -153.419929 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -588.768643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.768643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.116524 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.004 local terms energy: -154.255134 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -46.947 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: 414 Temperature: 1.100000 Total energy: -585.973058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.973058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.205783 (E_RNA) where: Base-Base interactions energy: -431.589 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.075 local terms energy: -154.542282 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -48.054 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: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -572.338091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.338091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.760249 (E_RNA) where: Base-Base interactions energy: -417.739 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.234 local terms energy: -154.786805 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -47.427 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: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -572.476086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.476086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.786187 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.581 local terms energy: -148.163979 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -47.786 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: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -510.273735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.273735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.946002 (E_RNA) where: Base-Base interactions energy: -370.053 where: short stacking energy: -136.495 Base-Backbone interact. energy: 1.649 local terms energy: -142.541580 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -42.201 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -548.849482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.849482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.450556 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.004 local terms energy: -137.558710 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -47.607 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: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -461.337721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.337721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.998678 (E_RNA) where: Base-Base interactions energy: -345.780 where: short stacking energy: -126.634 Base-Backbone interact. energy: 1.011 local terms energy: -120.229649 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 3.661 (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: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -599.396102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.396102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.538050 (E_RNA) where: Base-Base interactions energy: -439.533 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.280 local terms energy: -160.064591 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -589.940833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.940833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.124367 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.000 local terms energy: -158.430508 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -49.524 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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -579.927292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.927292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.287360 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.002 local terms energy: -151.787525 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -48.094 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: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -586.102339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.102339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.563249 (E_RNA) where: Base-Base interactions energy: -423.235 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.042 local terms energy: -163.286295 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.919 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: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -588.795826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.795826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.234784 (E_RNA) where: Base-Base interactions energy: -431.187 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.003 local terms energy: -158.044688 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.239 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: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -562.828816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.828816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.170988 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.243 local terms energy: -143.481314 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -565.724255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.724255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.849914 (E_RNA) where: Base-Base interactions energy: -426.024 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.000 local terms energy: -139.825650 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -47.662 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: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -557.645937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.645937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.822516 (E_RNA) where: Base-Base interactions energy: -415.597 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.000 local terms energy: -142.225135 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -46.297 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: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -496.901139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.901139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.793262 (E_RNA) where: Base-Base interactions energy: -366.931 where: short stacking energy: -131.296 Base-Backbone interact. energy: -0.625 local terms energy: -133.237284 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -483.971169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.971169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.916754 (E_RNA) where: Base-Base interactions energy: -358.335 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.875 local terms energy: -128.707037 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -588.319828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.319828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.344777 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.003 local terms energy: -156.819970 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -594.754695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.754695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898104 (E_RNA) where: Base-Base interactions energy: -438.965 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.607 local terms energy: -155.326823 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -591.217274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.217274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.394327 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.001 local terms energy: -158.662629 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -50.526 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: 416 Temperature: 1.050000 Total energy: -577.193205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.193205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.562833 (E_RNA) where: Base-Base interactions energy: -423.153 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.020 local terms energy: -154.389363 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -580.181998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.181998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.464419 (E_RNA) where: Base-Base interactions energy: -417.923 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.878 local terms energy: -161.664340 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.223 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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -564.484526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.484526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.629578 (E_RNA) where: Base-Base interactions energy: -414.398 where: short stacking energy: -160.749 Base-Backbone interact. energy: 0.396 local terms energy: -150.627190 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -47.348 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: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -564.203946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.203946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.821925 (E_RNA) where: Base-Base interactions energy: -409.219 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.003 local terms energy: -155.600275 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -553.868898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.868898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.126867 (E_RNA) where: Base-Base interactions energy: -414.110 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.001 local terms energy: -140.015789 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -49.814 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: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -494.551968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.551968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.265600 (E_RNA) where: Base-Base interactions energy: -377.199 where: short stacking energy: -128.319 Base-Backbone interact. energy: 0.745 local terms energy: -118.811854 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -473.400718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.400718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.012019 (E_RNA) where: Base-Base interactions energy: -353.437 where: short stacking energy: -136.002 Base-Backbone interact. energy: 1.215 local terms energy: -124.789754 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -596.709226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.709226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.922694 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.044 local terms energy: -156.796753 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -596.545926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.545926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.795265 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.001 local terms energy: -157.003457 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -589.896674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.896674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.248734 (E_RNA) where: Base-Base interactions energy: -429.421 where: short stacking energy: -168.330 Base-Backbone interact. energy: 0.007 local terms energy: -160.834863 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.666 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -588.652760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.652760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.071241 (E_RNA) where: Base-Base interactions energy: -427.932 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.241 local terms energy: -160.898165 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -568.991297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.991297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.326569 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.001 local terms energy: -145.306732 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -50.494 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: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -574.524799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.524799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.147879 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.000 local terms energy: -158.634228 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -49.236 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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -536.468256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.468256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.902314 (E_RNA) where: Base-Base interactions energy: -399.564 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.008 local terms energy: -137.330805 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -45.436 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: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -557.410851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.410851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.972291 (E_RNA) where: Base-Base interactions energy: -405.241 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.295 local terms energy: -152.436143 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -48.782 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: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -505.745260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.745260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.691485 (E_RNA) where: Base-Base interactions energy: -370.597 where: short stacking energy: -134.458 Base-Backbone interact. energy: -0.636 local terms energy: -135.458280 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -477.346713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.346713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.614670 (E_RNA) where: Base-Base interactions energy: -347.421 where: short stacking energy: -125.497 Base-Backbone interact. energy: -0.599 local terms energy: -132.594497 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -35.364 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: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -595.576690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.576690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.921486 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.122 local terms energy: -165.332019 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -590.384779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.384779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.700216 (E_RNA) where: Base-Base interactions energy: -430.469 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.239 local terms energy: -159.991553 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -47.853 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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -598.720659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.964528 (E_RNA) where: Base-Base interactions energy: -440.251 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.246 local terms energy: -158.467635 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -48.182 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: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -582.699657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.699657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.962318 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.163 local terms energy: -152.298401 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -48.739 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: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -576.405753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.405753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.747174 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.002 local terms energy: -151.218087 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -48.457 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: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -572.044176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.044176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.368836 (E_RNA) where: Base-Base interactions energy: -421.780 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.005 local terms energy: -150.972528 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -563.083934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.083934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.555726 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.001 local terms energy: -143.112272 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.349 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: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -544.652510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.652510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.950882 (E_RNA) where: Base-Base interactions energy: -391.171 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.001 local terms energy: -155.308200 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -509.345735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.345735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.955674 (E_RNA) where: Base-Base interactions energy: -371.114 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.379 local terms energy: -140.461975 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -470.970504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.970504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.277968 (E_RNA) where: Base-Base interactions energy: -346.660 where: short stacking energy: -127.467 Base-Backbone interact. energy: -0.769 local terms energy: -125.848971 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 2.307 (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: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -593.413154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.413154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.599102 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.280 local terms energy: -159.051737 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -48.293 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: 419 Temperature: 0.950000 Total energy: -594.680546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.680546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.064717 (E_RNA) where: Base-Base interactions energy: -434.880 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.001 local terms energy: -160.184009 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -48.933 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: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -589.191319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.191319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.536989 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.000 local terms energy: -162.146386 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.647 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: 419 Temperature: 1.050000 Total energy: -587.641503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.641503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.150103 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.042 local terms energy: -164.521480 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.509 (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: 419 Temperature: 1.100000 Total energy: -577.242188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.242188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.753461 (E_RNA) where: Base-Base interactions energy: -421.810 where: short stacking energy: -163.654 Base-Backbone interact. energy: 0.989 local terms energy: -156.932030 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.388 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: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -563.329099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.329099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.534074 (E_RNA) where: Base-Base interactions energy: -419.136 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.003 local terms energy: -144.394734 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -48.210 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: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -560.802958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.802958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.437180 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.042 local terms energy: -141.938939 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -549.583534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.583534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.058714 (E_RNA) where: Base-Base interactions energy: -412.604 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.373 local terms energy: -137.081214 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -46.682 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: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -478.006303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.006303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.955736 (E_RNA) where: Base-Base interactions energy: -365.673 where: short stacking energy: -126.282 Base-Backbone interact. energy: -0.341 local terms energy: -114.942032 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -499.091424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.091424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.425267 (E_RNA) where: Base-Base interactions energy: -370.848 where: short stacking energy: -137.723 Base-Backbone interact. energy: -0.956 local terms energy: -130.620805 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -593.632123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.632123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200870 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.041 local terms energy: -156.666029 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -599.469117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.469117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.589902 (E_RNA) where: Base-Base interactions energy: -437.386 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.000 local terms energy: -162.203135 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -50.870 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: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -591.097594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.097594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.391949 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.002 local terms energy: -160.277236 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -578.759999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.759999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.931323 (E_RNA) where: Base-Base interactions energy: -422.565 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.001 local terms energy: -156.365275 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -48.681 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: 420 Temperature: 1.100000 Total energy: -577.826434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.826434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990840 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.157 local terms energy: -145.966301 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -47.394 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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -566.347019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.347019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.927458 (E_RNA) where: Base-Base interactions energy: -412.592 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.004 local terms energy: -155.218895 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -561.060132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.060132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.448511 (E_RNA) where: Base-Base interactions energy: -420.478 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.004 local terms energy: -141.128145 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -555.318260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.318260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.019312 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.012 local terms energy: -145.045660 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -49.921 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -505.410724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.410724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.765313 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -127.342 Base-Backbone interact. energy: 0.946 local terms energy: -133.850865 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -37.877 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: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -480.468091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.468091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.481849 (E_RNA) where: Base-Base interactions energy: -365.042 where: short stacking energy: -130.436 Base-Backbone interact. energy: -0.512 local terms energy: -115.928270 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -601.815147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.815147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.565832 (E_RNA) where: Base-Base interactions energy: -443.487 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.171 local terms energy: -158.908391 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -51.257 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: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -591.240368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.240368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.677078 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.411 local terms energy: -160.689445 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.157 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: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -589.051588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.051588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.252097 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.001 local terms energy: -154.908652 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -588.132059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.132059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.702546 (E_RNA) where: Base-Base interactions energy: -426.862 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.000 local terms energy: -161.840279 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -49.724 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: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -576.383978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.584055 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.002 local terms energy: -155.184078 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -49.381 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: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -564.332893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.332893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.055144 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.005 local terms energy: -152.698763 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.541 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -567.794861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.794861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.902445 (E_RNA) where: Base-Base interactions energy: -424.493 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.486 local terms energy: -142.923031 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -49.800 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: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -561.741637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.741637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.129601 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.048 local terms energy: -140.641398 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -49.586 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: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -486.708295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.708295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.526407 (E_RNA) where: Base-Base interactions energy: -356.787 where: short stacking energy: -131.064 Base-Backbone interact. energy: -1.838 local terms energy: -134.900965 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -491.025269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.025269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.190759 (E_RNA) where: Base-Base interactions energy: -355.790 where: short stacking energy: -138.579 Base-Backbone interact. energy: 0.021 local terms energy: -137.421037 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -605.780553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.780553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.087296 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.123 local terms energy: -170.352955 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -597.459013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.459013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.646801 (E_RNA) where: Base-Base interactions energy: -438.386 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.000 local terms energy: -159.260409 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -51.945 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -594.708720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.708720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.868846 (E_RNA) where: Base-Base interactions energy: -427.596 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.000 local terms energy: -167.272613 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -586.188605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.188605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.561722 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.001 local terms energy: -157.065561 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -582.672720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.672720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123406 (E_RNA) where: Base-Base interactions energy: -421.904 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.004 local terms energy: -161.216048 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.834 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: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -558.973942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.973942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.591428 (E_RNA) where: Base-Base interactions energy: -406.090 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.000 local terms energy: -153.500721 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -46.310 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: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -569.824571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.824571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.098152 (E_RNA) where: Base-Base interactions energy: -414.398 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.000 local terms energy: -155.699613 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.766 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: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -551.279214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.279214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.046045 (E_RNA) where: Base-Base interactions energy: -400.705 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.001 local terms energy: -151.340378 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -478.320548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.320548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.687937 (E_RNA) where: Base-Base interactions energy: -360.808 where: short stacking energy: -132.808 Base-Backbone interact. energy: 0.834 local terms energy: -121.714155 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 3.367 (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: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -476.695162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.695162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.608744 (E_RNA) where: Base-Base interactions energy: -353.320 where: short stacking energy: -134.777 Base-Backbone interact. energy: 2.782 local terms energy: -128.070205 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -596.614216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.614216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.964762 (E_RNA) where: Base-Base interactions energy: -432.986 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.003 local terms energy: -163.976184 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -49.289 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: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -597.082266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.082266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639760 (E_RNA) where: Base-Base interactions energy: -430.668 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.002 local terms energy: -166.970308 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -48.818 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -591.760963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.760963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.917029 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.000 local terms energy: -160.253068 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -46.942 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: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -578.795449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.795449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.013441 (E_RNA) where: Base-Base interactions energy: -435.554 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.001 local terms energy: -143.458422 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -567.023300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.023300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.324281 (E_RNA) where: Base-Base interactions energy: -412.869 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.000 local terms energy: -154.454468 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -46.503 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: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -572.352906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.352906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.505440 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.002 local terms energy: -158.161305 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -48.736 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: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -566.303531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.787915 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.001 local terms energy: -142.717606 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -47.891 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: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -550.960600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.960600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.188093 (E_RNA) where: Base-Base interactions energy: -404.699 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.001 local terms energy: -146.488838 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -49.533 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: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -489.214663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.214663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.051388 (E_RNA) where: Base-Base interactions energy: -374.783 where: short stacking energy: -139.586 Base-Backbone interact. energy: 6.657 local terms energy: -121.925238 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -482.161223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.161223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.662868 (E_RNA) where: Base-Base interactions energy: -366.436 where: short stacking energy: -128.512 Base-Backbone interact. energy: -0.328 local terms energy: -117.898608 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -602.141208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.141208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.466086 (E_RNA) where: Base-Base interactions energy: -436.299 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.280 local terms energy: -165.887561 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -50.279 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -600.145139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.145139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.688399 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.017 local terms energy: -165.883641 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -51.041 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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -591.053631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.053631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.382313 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.001 local terms energy: -154.623175 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -578.296191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.296191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.703864 (E_RNA) where: Base-Base interactions energy: -429.449 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.027 local terms energy: -149.227606 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -575.459620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.459620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.698523 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.002 local terms energy: -151.133475 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -569.600303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.600303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.000764 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.009 local terms energy: -156.047895 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -562.148720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.617899 (E_RNA) where: Base-Base interactions energy: -408.051 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.122 local terms energy: -154.444757 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -550.977481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.977481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.356772 (E_RNA) where: Base-Base interactions energy: -419.759 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.001 local terms energy: -131.596785 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -47.022 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: 424 Temperature: 1.300000 Total energy: -497.568264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.568264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.013475 (E_RNA) where: Base-Base interactions energy: -372.004 where: short stacking energy: -139.558 Base-Backbone interact. energy: -0.401 local terms energy: -126.608312 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -456.650881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.650881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.173917 (E_RNA) where: Base-Base interactions energy: -340.728 where: short stacking energy: -120.576 Base-Backbone interact. energy: 0.096 local terms energy: -119.541758 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -32.108 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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -600.704280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.704280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.749808 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.002 local terms energy: -165.251306 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -601.726181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.726181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.839684 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.123 local terms energy: -168.355076 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -49.131 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: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -585.220663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.220663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.483717 (E_RNA) where: Base-Base interactions energy: -426.642 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.003 local terms energy: -158.838190 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -51.101 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: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -580.179149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.179149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.650437 (E_RNA) where: Base-Base interactions energy: -431.615 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.054 local terms energy: -148.981671 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -48.751 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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -570.343207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.343207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.811306 (E_RNA) where: Base-Base interactions energy: -414.978 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.002 local terms energy: -156.390727 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -568.462581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.462581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.719233 (E_RNA) where: Base-Base interactions energy: -420.644 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.003 local terms energy: -148.072424 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -47.860 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: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -558.589870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.589870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.740816 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.050 local terms energy: -142.048612 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -550.093729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.093729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.492523 (E_RNA) where: Base-Base interactions energy: -404.727 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.041 local terms energy: -145.724005 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -46.935 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: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -499.930940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.930940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.043080 (E_RNA) where: Base-Base interactions energy: -372.486 where: short stacking energy: -144.716 Base-Backbone interact. energy: 0.077 local terms energy: -129.634308 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -38.176 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: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -471.247101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.247101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.599034 (E_RNA) where: Base-Base interactions energy: -361.530 where: short stacking energy: -129.870 Base-Backbone interact. energy: 0.378 local terms energy: -112.446752 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -34.783 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: 426 Temperature: 0.900000 Total energy: -606.626766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.626766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.755994 (E_RNA) where: Base-Base interactions energy: -436.725 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.000 local terms energy: -170.030794 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -599.006486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.006486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.398041 (E_RNA) where: Base-Base interactions energy: -438.267 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.001 local terms energy: -161.130223 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.119 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: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -595.351881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.351881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.590232 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.157 local terms energy: -158.555662 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.717 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: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -586.626292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.626292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793767 (E_RNA) where: Base-Base interactions energy: -434.628 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.239 local terms energy: -151.926414 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -50.486 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -579.115617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.115617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.313824 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.001 local terms energy: -152.382388 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.198 (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: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -566.748768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.748768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.206921 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.001 local terms energy: -149.160022 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -49.273 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: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -560.549204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.549204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.423008 (E_RNA) where: Base-Base interactions energy: -421.513 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.001 local terms energy: -142.397064 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -549.302608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.302608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.696120 (E_RNA) where: Base-Base interactions energy: -401.558 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.000 local terms energy: -148.807686 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -512.517633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.517633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.547048 (E_RNA) where: Base-Base interactions energy: -374.068 where: short stacking energy: -137.319 Base-Backbone interact. energy: -0.398 local terms energy: -139.081134 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -474.726041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.726041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.765069 (E_RNA) where: Base-Base interactions energy: -349.786 where: short stacking energy: -127.200 Base-Backbone interact. energy: 0.939 local terms energy: -126.918339 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -601.871621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.871621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.101537 (E_RNA) where: Base-Base interactions energy: -436.883 where: short stacking energy: -172.448 Base-Backbone interact. energy: -0.248 local terms energy: -164.971193 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.375 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: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -593.800546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.800546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.461607 (E_RNA) where: Base-Base interactions energy: -429.271 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.125 local terms energy: -165.065481 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -50.373 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: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -596.591373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.591373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.798795 (E_RNA) where: Base-Base interactions energy: -435.241 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.006 local terms energy: -161.551771 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -52.256 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -594.774586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.774586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153754 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.332 local terms energy: -160.223544 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -579.442821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.442821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815004 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.005 local terms energy: -157.351688 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -562.286297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.286297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.632943 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.004 local terms energy: -136.979488 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -572.872324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.872324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.060701 (E_RNA) where: Base-Base interactions energy: -423.271 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.281 local terms energy: -149.508640 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.518 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -506.674592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.674592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.210653 (E_RNA) where: Base-Base interactions energy: -369.195 where: short stacking energy: -135.419 Base-Backbone interact. energy: 1.951 local terms energy: -139.967036 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -551.040317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.040317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.425295 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -158.612 Base-Backbone interact. energy: 0.121 local terms energy: -141.998547 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -47.459 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: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -504.644576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.644576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.357046 (E_RNA) where: Base-Base interactions energy: -369.349 where: short stacking energy: -135.598 Base-Backbone interact. energy: 2.220 local terms energy: -138.227802 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -39.446 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: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -606.544547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.544547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.752953 (E_RNA) where: Base-Base interactions energy: -441.546 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.000 local terms energy: -165.206846 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -50.937 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: 428 Temperature: 0.950000 Total energy: -592.123409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.123409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626487 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.001 local terms energy: -160.264111 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -587.103743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.103743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.374775 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.001 local terms energy: -154.693834 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -580.263449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.263449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.533868 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.002 local terms energy: -154.936948 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -49.697 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: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -573.366772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.366772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.573180 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.000 local terms energy: -149.057916 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -564.883866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.883866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.074334 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.000 local terms energy: -144.521691 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -48.257 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: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -560.761304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.761304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.911567 (E_RNA) where: Base-Base interactions energy: -415.162 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.294 local terms energy: -145.455450 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -48.321 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: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -489.050667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.050667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.374017 (E_RNA) where: Base-Base interactions energy: -359.461 where: short stacking energy: -134.584 Base-Backbone interact. energy: -0.530 local terms energy: -130.383543 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -511.573233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.573233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.630149 (E_RNA) where: Base-Base interactions energy: -386.007 where: short stacking energy: -143.421 Base-Backbone interact. energy: 1.180 local terms energy: -127.803099 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -532.724986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.724986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.581450 (E_RNA) where: Base-Base interactions energy: -399.982 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.005 local terms energy: -133.594149 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -48.017 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: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -595.557780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.806255 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.042 local terms energy: -163.171416 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -588.604947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.604947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918465 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.002 local terms energy: -158.364512 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -574.430457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.430457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.513175 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.003 local terms energy: -158.346654 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -579.910227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.910227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.539397 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.002 local terms energy: -155.692755 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -49.243 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: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -582.446413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.446413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.576793 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.758 local terms energy: -157.560953 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -569.676037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.676037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.965960 (E_RNA) where: Base-Base interactions energy: -423.542 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.156 local terms energy: -146.267740 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -46.606 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: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -573.364116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.364116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.748481 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.587 local terms energy: -151.974164 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.281 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: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -478.073679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.073679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.934125 (E_RNA) where: Base-Base interactions energy: -361.564 where: short stacking energy: -141.267 Base-Backbone interact. energy: -1.235 local terms energy: -122.134799 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 6.860 (S_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: 429 Temperature: 1.300000 Total energy: -503.062470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.062470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.722603 (E_RNA) where: Base-Base interactions energy: -378.360 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.035 local terms energy: -125.327729 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -41.096 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -523.211536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.211536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.957944 (E_RNA) where: Base-Base interactions energy: -390.141 where: short stacking energy: -152.722 Base-Backbone interact. energy: -0.003 local terms energy: -133.814074 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -45.518 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: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -596.128077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.128077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.268798 (E_RNA) where: Base-Base interactions energy: -446.371 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.001 local terms energy: -149.896910 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -51.037 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: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -590.745141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.745141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.046004 (E_RNA) where: Base-Base interactions energy: -434.660 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.527 local terms energy: -155.858955 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -49.293 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: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -588.289309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.289309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.517400 (E_RNA) where: Base-Base interactions energy: -429.262 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.010 local terms energy: -159.245632 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -47.891 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: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -579.820224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.820224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.267375 (E_RNA) where: Base-Base interactions energy: -425.355 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.172 local terms energy: -154.740612 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -588.984598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.984598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.277036 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.001 local terms energy: -160.720641 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -49.812 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: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -567.198170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.198170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.655775 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.004 local terms energy: -148.136011 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -561.612941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.612941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.867370 (E_RNA) where: Base-Base interactions energy: -416.680 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.072 local terms energy: -145.115420 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -46.328 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: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -508.899746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.899746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.588821 (E_RNA) where: Base-Base interactions energy: -376.377 where: short stacking energy: -134.347 Base-Backbone interact. energy: 1.616 local terms energy: -134.828245 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -35.877 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: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -527.701649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.701649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.226591 (E_RNA) where: Base-Base interactions energy: -397.344 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.005 local terms energy: -130.877736 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -499.068011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.068011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.945877 (E_RNA) where: Base-Base interactions energy: -374.138 where: short stacking energy: -136.351 Base-Backbone interact. energy: 3.450 local terms energy: -129.257776 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -38.881 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: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -600.110097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.110097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.442312 (E_RNA) where: Base-Base interactions energy: -438.432 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.003 local terms energy: -162.007338 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -52.151 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: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -588.668994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.668994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.894122 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.241 local terms energy: -148.571993 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -585.704590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.704590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.815881 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.296 local terms energy: -158.183034 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -584.325545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.325545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.521779 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.000 local terms energy: -157.878587 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -50.716 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: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -575.938681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.938681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216953 (E_RNA) where: Base-Base interactions energy: -435.197 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.056 local terms energy: -140.963935 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -554.661202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.661202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.217516 (E_RNA) where: Base-Base interactions energy: -410.066 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.003 local terms energy: -145.148528 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -49.997 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: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -574.710687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.710687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.092207 (E_RNA) where: Base-Base interactions energy: -427.072 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.001 local terms energy: -148.018752 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -49.294 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -533.809032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.809032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.526816 (E_RNA) where: Base-Base interactions energy: -399.438 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.001 local terms energy: -135.087717 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -491.536270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.536270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.907461 (E_RNA) where: Base-Base interactions energy: -366.196 where: short stacking energy: -139.645 Base-Backbone interact. energy: 2.126 local terms energy: -129.837464 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -516.249971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.249971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.669779 (E_RNA) where: Base-Base interactions energy: -387.196 where: short stacking energy: -143.539 Base-Backbone interact. energy: 0.620 local terms energy: -130.093351 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -604.721848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.721848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.963015 (E_RNA) where: Base-Base interactions energy: -441.733 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.001 local terms energy: -163.229466 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.498 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: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -601.701972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.701972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.819119 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.000 local terms energy: -169.099519 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -593.601493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.601493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336413 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.002 local terms energy: -165.310969 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -587.119160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594347 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.001 local terms energy: -161.042979 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.528 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: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -575.023522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.023522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.252974 (E_RNA) where: Base-Base interactions energy: -419.040 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.001 local terms energy: -156.211934 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -48.450 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: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -556.285682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.285682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.409942 (E_RNA) where: Base-Base interactions energy: -414.786 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.003 local terms energy: -141.620573 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -47.164 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: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -569.601583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.601583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.003883 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.003 local terms energy: -150.256969 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -49.387 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: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -549.861002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.861002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.277916 (E_RNA) where: Base-Base interactions energy: -408.786 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.046 local terms energy: -141.445897 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -44.937 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: 432 Temperature: 1.300000 Total energy: -507.916989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.916989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.753596 (E_RNA) where: Base-Base interactions energy: -377.215 where: short stacking energy: -133.207 Base-Backbone interact. energy: 0.397 local terms energy: -132.935392 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -480.241589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.241589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.303191 (E_RNA) where: Base-Base interactions energy: -359.480 where: short stacking energy: -131.387 Base-Backbone interact. energy: 0.091 local terms energy: -127.914084 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -601.055351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.055351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.151192 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.002 local terms energy: -170.298642 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -50.716 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: 433 Temperature: 0.950000 Total energy: -593.700243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.700243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.819670 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.001 local terms energy: -167.565940 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -50.913 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: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -595.369231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.369231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737069 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.000 local terms energy: -160.971943 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -571.941732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.941732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.489215 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.009 local terms energy: -159.739339 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -48.294 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: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -586.720905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.720905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.192151 (E_RNA) where: Base-Base interactions energy: -427.832 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.042 local terms energy: -159.318538 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -569.732353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.732353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.918988 (E_RNA) where: Base-Base interactions energy: -415.671 where: short stacking energy: -165.831 Base-Backbone interact. energy: 0.712 local terms energy: -154.959812 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -49.121 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: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -571.943267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.943267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.093600 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.001 local terms energy: -147.008552 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -516.216047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.216047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.763397 (E_RNA) where: Base-Base interactions energy: -376.719 where: short stacking energy: -134.559 Base-Backbone interact. energy: -0.442 local terms energy: -139.602393 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -41.837 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: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -539.526324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.526324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.158821 (E_RNA) where: Base-Base interactions energy: -401.505 where: short stacking energy: -152.345 Base-Backbone interact. energy: -0.057 local terms energy: -138.596865 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -495.803581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.803581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.759208 (E_RNA) where: Base-Base interactions energy: -362.527 where: short stacking energy: -144.138 Base-Backbone interact. energy: 2.471 local terms energy: -136.703212 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -39.538 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: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -604.460394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.460394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.647910 (E_RNA) where: Base-Base interactions energy: -433.678 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.045 local terms energy: -170.925281 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -50.463 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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -593.920272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.312434 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.002 local terms energy: -168.734536 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -50.509 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: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -593.655380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.655380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.797747 (E_RNA) where: Base-Base interactions energy: -431.950 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.001 local terms energy: -162.431843 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -572.157454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.157454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.357548 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.003 local terms energy: -151.600675 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -48.272 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: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -577.494839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.494839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.695172 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.016 local terms energy: -151.741163 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -46.512 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: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -563.969480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.969480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.549195 (E_RNA) where: Base-Base interactions energy: -410.581 where: short stacking energy: -154.891 Base-Backbone interact. energy: 0.302 local terms energy: -154.270134 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -49.932 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -559.180450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.180450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.296961 (E_RNA) where: Base-Base interactions energy: -411.665 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.127 local terms energy: -147.505463 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -48.888 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: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -519.201054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.201054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.303248 (E_RNA) where: Base-Base interactions energy: -379.856 where: short stacking energy: -138.726 Base-Backbone interact. energy: 1.115 local terms energy: -141.562379 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -37.366 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: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -532.328070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.328070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.730737 (E_RNA) where: Base-Base interactions energy: -401.354 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.347 local terms energy: -131.028906 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -44.926 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: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -480.273852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.273852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.994389 (E_RNA) where: Base-Base interactions energy: -356.287 where: short stacking energy: -132.345 Base-Backbone interact. energy: -0.518 local terms energy: -128.190119 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -34.203 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: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -604.928150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.928150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.244079 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -173.641 Base-Backbone interact. energy: -0.002 local terms energy: -164.917129 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -51.032 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: 435 Temperature: 0.950000 Total energy: -594.268569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.268569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680760 (E_RNA) where: Base-Base interactions energy: -429.446 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.239 local terms energy: -164.996196 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -50.008 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: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -585.860296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.002230 (E_RNA) where: Base-Base interactions energy: -426.855 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.002 local terms energy: -159.145243 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -49.906 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: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -586.875134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.875134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.325525 (E_RNA) where: Base-Base interactions energy: -428.358 where: short stacking energy: -165.350 Base-Backbone interact. energy: 0.485 local terms energy: -159.452242 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -578.122689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.122689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.467707 (E_RNA) where: Base-Base interactions energy: -426.524 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.002 local terms energy: -151.941727 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -47.667 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -576.717940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.717940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.830516 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.042 local terms energy: -154.054187 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -51.528 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: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -552.508857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.508857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.337866 (E_RNA) where: Base-Base interactions energy: -412.207 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.004 local terms energy: -141.126486 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -541.516923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.516923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.186408 (E_RNA) where: Base-Base interactions energy: -415.701 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.007 local terms energy: -126.477733 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -508.471049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.471049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.526128 (E_RNA) where: Base-Base interactions energy: -384.878 where: short stacking energy: -140.981 Base-Backbone interact. energy: 6.590 local terms energy: -131.238192 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -39.621 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -497.310870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.310870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.113295 (E_RNA) where: Base-Base interactions energy: -364.864 where: short stacking energy: -140.420 Base-Backbone interact. energy: -1.373 local terms energy: -131.876288 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -34.984 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: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -600.409854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.409854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.440046 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.001 local terms energy: -161.501139 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.681 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: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -600.997294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.997294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.402366 (E_RNA) where: Base-Base interactions energy: -430.604 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.000 local terms energy: -170.798384 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -49.812 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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -596.526607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.526607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.741469 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.002 local terms energy: -166.087943 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -591.333311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.333311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.551094 (E_RNA) where: Base-Base interactions energy: -430.419 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.056 local terms energy: -161.076103 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -52.239 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: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -575.528492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.528492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.730081 (E_RNA) where: Base-Base interactions energy: -425.306 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.281 local terms energy: -150.142903 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -50.494 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: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -574.231961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.231961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.615331 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.056 local terms energy: -153.853742 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -544.633830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.633830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.945297 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -155.908 Base-Backbone interact. energy: -0.618 local terms energy: -142.584156 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -535.293147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.293147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.335577 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.137 local terms energy: -136.523895 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -498.130591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.130591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.245970 (E_RNA) where: Base-Base interactions energy: -369.523 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.419 local terms energy: -129.304657 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -494.179302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.179302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.692422 (E_RNA) where: Base-Base interactions energy: -372.965 where: short stacking energy: -135.882 Base-Backbone interact. energy: -0.714 local terms energy: -121.012982 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -37.214 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: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -601.111372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.111372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.342918 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.197 local terms energy: -166.000002 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -602.939219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.939219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.269146 (E_RNA) where: Base-Base interactions energy: -425.602 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.002 local terms energy: -177.664892 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -52.524 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: 437 Temperature: 1.000000 Total energy: -583.165723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.165723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.647243 (E_RNA) where: Base-Base interactions energy: -421.785 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.000 local terms energy: -161.861635 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -50.748 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: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -587.320946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.320946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.405224 (E_RNA) where: Base-Base interactions energy: -420.691 where: short stacking energy: -163.405 Base-Backbone interact. energy: 0.633 local terms energy: -167.347381 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -49.939 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: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -578.064493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.064493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597657 (E_RNA) where: Base-Base interactions energy: -420.578 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.008 local terms energy: -158.011770 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.721 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: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -565.750984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.750984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.197920 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.041 local terms energy: -147.205864 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -49.516 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: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -557.951259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.951259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.315158 (E_RNA) where: Base-Base interactions energy: -414.368 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.814 local terms energy: -143.133088 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -50.303 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: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -551.597371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.597371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.847831 (E_RNA) where: Base-Base interactions energy: -410.119 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.046 local terms energy: -141.683093 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.452 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: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -513.966436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.966436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.059578 (E_RNA) where: Base-Base interactions energy: -387.421 where: short stacking energy: -135.519 Base-Backbone interact. energy: 2.194 local terms energy: -128.833098 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -37.288 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: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -486.846173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.846173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.802225 (E_RNA) where: Base-Base interactions energy: -369.120 where: short stacking energy: -133.793 Base-Backbone interact. energy: 3.381 local terms energy: -122.063560 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -36.519 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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -603.502791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.502791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.690979 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -172.476 Base-Backbone interact. energy: -0.000 local terms energy: -165.120291 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -49.596 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: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -592.713790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.713790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.946621 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.002 local terms energy: -165.458391 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -50.939 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: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -593.978121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.978121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.453584 (E_RNA) where: Base-Base interactions energy: -430.080 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.001 local terms energy: -164.372816 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -48.959 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: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -586.684032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.684032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.100741 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.536 local terms energy: -152.566978 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -577.452752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.452752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.568764 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.002 local terms energy: -149.333796 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -51.435 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: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -558.292606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.292606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.641317 (E_RNA) where: Base-Base interactions energy: -427.504 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.002 local terms energy: -131.135158 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -47.082 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: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -561.526564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.526564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.912375 (E_RNA) where: Base-Base interactions energy: -410.936 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.130 local terms energy: -150.845886 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.162 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: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -548.493841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.493841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.989207 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.002 local terms energy: -139.457916 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -44.093 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -510.904628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.904628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.829576 (E_RNA) where: Base-Base interactions energy: -381.613 where: short stacking energy: -138.992 Base-Backbone interact. energy: 0.524 local terms energy: -130.740759 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -480.849363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.849363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.505017 (E_RNA) where: Base-Base interactions energy: -354.763 where: short stacking energy: -126.820 Base-Backbone interact. energy: -0.995 local terms energy: -128.746747 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 3.656 (S_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: 439 Temperature: 0.900000 Total energy: -605.601726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.601726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.861056 (E_RNA) where: Base-Base interactions energy: -442.530 where: short stacking energy: -174.202 Base-Backbone interact. energy: -0.003 local terms energy: -163.328614 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -600.350872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.350872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.434014 (E_RNA) where: Base-Base interactions energy: -440.096 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.125 local terms energy: -160.212817 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -49.391 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: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -590.443801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.845927 (E_RNA) where: Base-Base interactions energy: -435.916 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.062 local terms energy: -154.867405 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -584.865399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.865399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.575573 (E_RNA) where: Base-Base interactions energy: -424.504 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.076 local terms energy: -160.994883 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -578.511929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.511929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.079558 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.227 local terms energy: -162.192098 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -562.630988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.630988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178598 (E_RNA) where: Base-Base interactions energy: -420.889 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.521 local terms energy: -141.769341 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -548.645530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.645530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.723207 (E_RNA) where: Base-Base interactions energy: -403.247 where: short stacking energy: -150.770 Base-Backbone interact. energy: -0.018 local terms energy: -145.459061 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -45.583 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -524.469487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.469487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.873078 (E_RNA) where: Base-Base interactions energy: -383.028 where: short stacking energy: -147.175 Base-Backbone interact. energy: 0.124 local terms energy: -141.969282 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -554.380939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.380939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.699064 (E_RNA) where: Base-Base interactions energy: -409.832 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.216 local terms energy: -144.651602 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -45.040 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: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -485.767043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.767043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.414516 (E_RNA) where: Base-Base interactions energy: -378.808 where: short stacking energy: -138.593 Base-Backbone interact. energy: 2.182 local terms energy: -110.184616 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -603.522717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.522717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.633489 (E_RNA) where: Base-Base interactions energy: -442.906 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.122 local terms energy: -160.605272 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -590.327714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.327714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.472836 (E_RNA) where: Base-Base interactions energy: -434.316 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.165 local terms energy: -155.991625 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -50.405 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: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -594.274779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.274779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.722070 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.009 local terms energy: -155.272318 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -587.057454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.057454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.512406 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.005 local terms energy: -160.727114 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.868 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: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -571.601613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.601613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.965927 (E_RNA) where: Base-Base interactions energy: -426.920 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.123 local terms energy: -144.923400 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -47.788 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: 440 Temperature: 1.150000 Total energy: -570.747700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.747700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.117008 (E_RNA) where: Base-Base interactions energy: -418.249 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.003 local terms energy: -152.864227 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -526.886167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.886167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.353095 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -146.113 Base-Backbone interact. energy: -0.366 local terms energy: -139.269789 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -543.369855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.369855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.873395 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.004 local terms energy: -138.237840 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -47.791 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: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -497.378486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.378486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.269520 (E_RNA) where: Base-Base interactions energy: -363.772 where: short stacking energy: -131.573 Base-Backbone interact. energy: 1.234 local terms energy: -136.731244 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -548.634328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.634328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.927891 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.052 local terms energy: -133.842148 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -48.216 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: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -601.551399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.551399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.764587 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.001 local terms energy: -165.725419 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -600.324965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.324965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.651251 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.012 local terms energy: -166.694633 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -52.496 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: 441 Temperature: 1.000000 Total energy: -592.962083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.962083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.241590 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.123 local terms energy: -162.828225 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -50.007 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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -581.985135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.335305 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.003 local terms energy: -151.566133 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -48.377 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: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -576.286509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.286509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.895707 (E_RNA) where: Base-Base interactions energy: -420.254 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.592 local terms energy: -156.050190 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -48.502 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: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -568.222065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.222065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.447066 (E_RNA) where: Base-Base interactions energy: -413.970 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.001 local terms energy: -156.957190 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -508.218393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.218393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.935654 (E_RNA) where: Base-Base interactions energy: -369.226 where: short stacking energy: -142.121 Base-Backbone interact. energy: 1.240 local terms energy: -140.949318 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -550.706972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.706972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.455420 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.035 local terms energy: -144.822709 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -504.641185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.641185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.573265 (E_RNA) where: Base-Base interactions energy: -363.279 where: short stacking energy: -135.848 Base-Backbone interact. energy: 2.247 local terms energy: -144.541570 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -42.069 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: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -545.180980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.180980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.611162 (E_RNA) where: Base-Base interactions energy: -412.557 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.162 local terms energy: -133.576172 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -596.832037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.832037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.457983 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.002 local terms energy: -169.827823 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.595 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: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -608.266413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.266413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.572171 (E_RNA) where: Base-Base interactions energy: -434.413 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.217 local terms energy: -173.941918 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -598.074182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.152984 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.000 local terms energy: -162.850203 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -575.318482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.318482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.976326 (E_RNA) where: Base-Base interactions energy: -418.134 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.753 local terms energy: -157.088971 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -587.891058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.891058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.178241 (E_RNA) where: Base-Base interactions energy: -423.006 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.000 local terms energy: -165.172094 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -51.087 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -579.796002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.796002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.020578 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.001 local terms energy: -152.881755 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.225 (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: 442 Temperature: 1.200000 Total energy: -557.132983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.132983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.533197 (E_RNA) where: Base-Base interactions energy: -408.649 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.210 local terms energy: -148.673648 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.073 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: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -504.741190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.741190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.606319 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -136.370 Base-Backbone interact. energy: 0.017 local terms energy: -133.581401 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -561.045174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.045174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.307968 (E_RNA) where: Base-Base interactions energy: -420.564 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.012 local terms energy: -140.744187 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.263 (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: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -487.876441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.876441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.029769 (E_RNA) where: Base-Base interactions energy: -354.036 where: short stacking energy: -132.017 Base-Backbone interact. energy: -0.697 local terms energy: -134.296850 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -601.131244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.131244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.409162 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.001 local terms energy: -163.548100 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.400 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: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -597.722877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.722877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.959869 (E_RNA) where: Base-Base interactions energy: -432.038 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.000 local terms energy: -165.921926 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -50.999 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: 443 Temperature: 1.000000 Total energy: -593.882289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.882289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.228768 (E_RNA) where: Base-Base interactions energy: -434.137 where: short stacking energy: -172.897 Base-Backbone interact. energy: -0.156 local terms energy: -159.935529 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -51.424 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: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -572.577469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.577469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.704458 (E_RNA) where: Base-Base interactions energy: -417.033 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.135 local terms energy: -155.536833 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -581.496985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.496985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.812098 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.007 local terms energy: -148.487395 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -574.341256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.341256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.658336 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.157 local terms energy: -155.262538 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -560.204319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.204319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.376411 (E_RNA) where: Base-Base interactions energy: -418.066 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.166 local terms energy: -142.143948 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.888 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: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -546.631329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.631329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.703520 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.015 local terms energy: -137.391184 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -515.097635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.097635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.549771 (E_RNA) where: Base-Base interactions energy: -384.156 where: short stacking energy: -149.392 Base-Backbone interact. energy: -1.350 local terms energy: -130.043970 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -40.125 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: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -496.743794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.743794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.619053 (E_RNA) where: Base-Base interactions energy: -373.251 where: short stacking energy: -135.607 Base-Backbone interact. energy: 1.006 local terms energy: -125.374654 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -35.766 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: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -604.748984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.748984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.804536 (E_RNA) where: Base-Base interactions energy: -441.223 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.574 local terms energy: -163.007316 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -49.911 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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -603.701794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.701794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.782800 (E_RNA) where: Base-Base interactions energy: -444.046 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.000 local terms energy: -159.736803 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -589.326054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.326054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.852264 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.001 local terms energy: -156.622340 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -51.630 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: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -579.291674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.291674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.535200 (E_RNA) where: Base-Base interactions energy: -417.877 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.004 local terms energy: -161.654477 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -576.523986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.523986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.695190 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.042 local terms energy: -143.861557 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -47.473 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: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -572.618267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.618267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.907013 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.042 local terms energy: -155.042743 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -48.450 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: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -565.541475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.541475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.856992 (E_RNA) where: Base-Base interactions energy: -418.923 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.076 local terms energy: -147.579341 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -553.661302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.661302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.904177 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.024 local terms energy: -143.231357 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -47.361 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: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -506.896576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.896576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.795614 (E_RNA) where: Base-Base interactions energy: -383.316 where: short stacking energy: -144.823 Base-Backbone interact. energy: 4.738 local terms energy: -129.216920 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -492.917899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.917899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.736626 (E_RNA) where: Base-Base interactions energy: -361.099 where: short stacking energy: -132.878 Base-Backbone interact. energy: 0.551 local terms energy: -133.188053 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -34.129 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: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -607.229541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.229541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.416619 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.000 local terms energy: -169.788119 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.987 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: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -604.087726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.087726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.200028 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.000 local terms energy: -174.368279 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -52.520 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -584.728972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.735055 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.001 local terms energy: -148.878905 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -579.785524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.785524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.283144 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.223 local terms energy: -156.958914 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -563.912058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.912058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.381455 (E_RNA) where: Base-Base interactions energy: -413.085 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.012 local terms energy: -151.283960 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -48.858 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: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -565.060648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.060648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.662538 (E_RNA) where: Base-Base interactions energy: -410.583 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.014 local terms energy: -155.065533 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -563.872021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.872021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.684150 (E_RNA) where: Base-Base interactions energy: -407.385 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.016 local terms energy: -157.282984 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -543.679372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.679372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.987663 (E_RNA) where: Base-Base interactions energy: -416.037 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.002 local terms energy: -127.948802 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -49.850 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: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -494.347370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.347370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.579075 (E_RNA) where: Base-Base interactions energy: -377.298 where: short stacking energy: -146.365 Base-Backbone interact. energy: 3.336 local terms energy: -121.617347 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -498.202834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.202834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.079943 (E_RNA) where: Base-Base interactions energy: -385.270 where: short stacking energy: -138.539 Base-Backbone interact. energy: 1.572 local terms energy: -115.382245 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -613.990355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.990355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.326678 (E_RNA) where: Base-Base interactions energy: -439.731 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.000 local terms energy: -174.595400 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -50.872 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: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -593.891982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.891982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.343698 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.240 local terms energy: -163.479699 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -590.301726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.301726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.797904 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.215 local terms energy: -165.545212 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -590.320259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.889747 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.000 local terms energy: -158.003537 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.897 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -567.365329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.365329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.609207 (E_RNA) where: Base-Base interactions energy: -428.932 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.011 local terms energy: -138.666555 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -45.747 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: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -569.907847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.907847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.450200 (E_RNA) where: Base-Base interactions energy: -414.815 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.002 local terms energy: -155.633093 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.073 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -570.703414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.374100 (E_RNA) where: Base-Base interactions energy: -415.752 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.002 local terms energy: -155.619403 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -48.048 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: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -548.226667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.226667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.692816 (E_RNA) where: Base-Base interactions energy: -406.249 where: short stacking energy: -152.833 Base-Backbone interact. energy: -0.007 local terms energy: -142.436928 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -46.367 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: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -508.390095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.390095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.493965 (E_RNA) where: Base-Base interactions energy: -381.850 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.241 local terms energy: -127.402866 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -488.985590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.985590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.276883 (E_RNA) where: Base-Base interactions energy: -367.498 where: short stacking energy: -135.181 Base-Backbone interact. energy: 0.256 local terms energy: -123.035195 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -37.435 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: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -607.082016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.082016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.167021 (E_RNA) where: Base-Base interactions energy: -441.242 where: short stacking energy: -173.049 Base-Backbone interact. energy: -0.003 local terms energy: -165.921672 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -602.562213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.562213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.685587 (E_RNA) where: Base-Base interactions energy: -445.404 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.001 local terms energy: -157.280906 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -603.046841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.046841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.393582 (E_RNA) where: Base-Base interactions energy: -439.800 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.001 local terms energy: -163.593116 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -575.518179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.518179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.673725 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.005 local terms energy: -152.195914 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -582.141047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.141047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.288465 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.001 local terms energy: -156.109400 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -51.657 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: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -567.723692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.147387 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.000 local terms energy: -162.390025 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -572.052899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.052899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.375683 (E_RNA) where: Base-Base interactions energy: -414.819 where: short stacking energy: -156.507 Base-Backbone interact. energy: 1.074 local terms energy: -159.878761 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -523.186729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.186729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.319847 (E_RNA) where: Base-Base interactions energy: -383.796 where: short stacking energy: -143.198 Base-Backbone interact. energy: -0.718 local terms energy: -139.806389 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -545.328148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.328148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.618606 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.280 local terms energy: -132.313281 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -49.238 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: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -477.302506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.302506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.523751 (E_RNA) where: Base-Base interactions energy: -346.226 where: short stacking energy: -122.791 Base-Backbone interact. energy: -1.634 local terms energy: -130.663619 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -606.781640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.781640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.321039 (E_RNA) where: Base-Base interactions energy: -448.254 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.003 local terms energy: -159.064021 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -592.953091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.953091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.009663 (E_RNA) where: Base-Base interactions energy: -435.504 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.001 local terms energy: -157.504457 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.443 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: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -594.149205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.149205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491788 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -169.174 Base-Backbone interact. energy: 0.022 local terms energy: -160.185289 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -583.688035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.688035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.112060 (E_RNA) where: Base-Base interactions energy: -421.184 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.244 local terms energy: -162.684498 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -47.994 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: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -575.931741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.931741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.013257 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.005 local terms energy: -149.213912 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -579.161298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.161298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.649421 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.156 local terms energy: -163.303233 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -568.699721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.699721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.125849 (E_RNA) where: Base-Base interactions energy: -415.559 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.001 local terms energy: -153.565434 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -530.585115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.585115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.227954 (E_RNA) where: Base-Base interactions energy: -385.370 where: short stacking energy: -137.360 Base-Backbone interact. energy: 0.307 local terms energy: -146.164865 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -41.391 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: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -558.121873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.121873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.451729 (E_RNA) where: Base-Base interactions energy: -411.771 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.239 local terms energy: -146.442088 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -48.841 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: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -469.040156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.040156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.142450 (E_RNA) where: Base-Base interactions energy: -355.367 where: short stacking energy: -133.231 Base-Backbone interact. energy: 0.538 local terms energy: -116.313311 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -38.376 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: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -604.952313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.952313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.147923 (E_RNA) where: Base-Base interactions energy: -435.623 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.124 local terms energy: -169.400532 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.384 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -592.947795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.947795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337553 (E_RNA) where: Base-Base interactions energy: -441.931 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.042 local terms energy: -151.364283 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -47.409 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: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -587.360319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.360319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.664439 (E_RNA) where: Base-Base interactions energy: -431.200 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.631 local terms energy: -155.833286 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -48.876 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: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -597.578704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.578704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639849 (E_RNA) where: Base-Base interactions energy: -437.018 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.023 local terms energy: -160.938988 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -571.486107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.486107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.897060 (E_RNA) where: Base-Base interactions energy: -426.145 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.010 local terms energy: -145.742120 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -577.589688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.589688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.691685 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.001 local terms energy: -153.007955 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -567.538999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.538999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.041485 (E_RNA) where: Base-Base interactions energy: -410.180 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.001 local terms energy: -157.861147 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.125 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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -571.702465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.702465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.036335 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.001 local terms energy: -150.301814 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.930 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: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -511.635154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.635154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.882644 (E_RNA) where: Base-Base interactions energy: -399.807 where: short stacking energy: -145.185 Base-Backbone interact. energy: 3.164 local terms energy: -115.239061 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -40.983 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -477.696421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.696421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.690915 (E_RNA) where: Base-Base interactions energy: -348.170 where: short stacking energy: -126.433 Base-Backbone interact. energy: -0.619 local terms energy: -133.901560 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -35.301 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: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -608.132595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.132595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.309832 (E_RNA) where: Base-Base interactions energy: -447.101 where: short stacking energy: -177.105 Base-Backbone interact. energy: -0.003 local terms energy: -161.247287 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -605.385583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.385583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.586828 (E_RNA) where: Base-Base interactions energy: -441.387 where: short stacking energy: -172.736 Base-Backbone interact. energy: -0.001 local terms energy: -164.199249 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -48.956 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -587.645824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.819098 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.243 local terms energy: -154.821181 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -584.851926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.851926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.218490 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.042 local terms energy: -160.077180 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -47.902 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: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -575.644536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.644536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.248881 (E_RNA) where: Base-Base interactions energy: -421.105 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.158 local terms energy: -155.113145 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -562.954017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.954017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.427288 (E_RNA) where: Base-Base interactions energy: -414.330 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.000 local terms energy: -149.096628 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -580.769346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.769346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955442 (E_RNA) where: Base-Base interactions energy: -416.604 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.189 local terms energy: -164.163055 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.172 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: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -561.140218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.140218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.625369 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.283 local terms energy: -150.238447 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -47.984 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: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -515.746322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.746322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.675509 (E_RNA) where: Base-Base interactions energy: -384.210 where: short stacking energy: -143.174 Base-Backbone interact. energy: -1.145 local terms energy: -131.320123 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -503.433805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.433805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.706035 (E_RNA) where: Base-Base interactions energy: -378.207 where: short stacking energy: -140.160 Base-Backbone interact. energy: -0.427 local terms energy: -126.071693 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -590.517442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.517442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.999672 (E_RNA) where: Base-Base interactions energy: -426.572 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.005 local terms energy: -164.422674 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -48.490 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: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -590.224739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.224739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.496950 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.001 local terms energy: -161.217926 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -592.883302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.883302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507907 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.579 local terms energy: -167.713428 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.120 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: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -587.403136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.403136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.621468 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.002 local terms energy: -158.972408 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -51.178 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: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -575.157110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.704996 (E_RNA) where: Base-Base interactions energy: -423.989 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.001 local terms energy: -151.714798 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -47.003 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: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -561.672343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.672343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.090891 (E_RNA) where: Base-Base interactions energy: -418.645 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.137 local terms energy: -143.359440 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -547.808081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.808081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.895907 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.517 local terms energy: -135.973935 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -46.557 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: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -559.506976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.506976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.064280 (E_RNA) where: Base-Base interactions energy: -407.335 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.002 local terms energy: -152.727155 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.423 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: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -508.863427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.863427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.126890 (E_RNA) where: Base-Base interactions energy: -378.923 where: short stacking energy: -131.998 Base-Backbone interact. energy: 5.370 local terms energy: -136.573498 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -39.563 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: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -486.180658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.180658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.895579 (E_RNA) where: Base-Base interactions energy: -351.252 where: short stacking energy: -137.361 Base-Backbone interact. energy: -0.682 local terms energy: -135.961507 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 1.715 (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: 452 Temperature: 0.900000 Total energy: -602.705696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.705696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.001009 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.001 local terms energy: -164.173074 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -591.453170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.453170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.537654 (E_RNA) where: Base-Base interactions energy: -432.656 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.009 local terms energy: -158.873085 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -49.735 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: 452 Temperature: 1.000000 Total energy: -593.838863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.838863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.972169 (E_RNA) where: Base-Base interactions energy: -427.398 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.157 local terms energy: -166.416956 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.913 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: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -582.133473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.133473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.415459 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.001 local terms energy: -151.184130 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -49.025 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: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -575.293838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.293838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.450554 (E_RNA) where: Base-Base interactions energy: -416.182 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.008 local terms energy: -159.261051 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.200 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: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -568.307371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.307371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.556192 (E_RNA) where: Base-Base interactions energy: -415.818 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.001 local terms energy: -152.737734 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -47.193 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: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -559.314043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.314043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.441101 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.574 local terms energy: -153.276134 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -552.286080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.286080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.498431 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.001 local terms energy: -148.525005 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -45.508 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: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -487.961397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.961397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.542260 (E_RNA) where: Base-Base interactions energy: -382.252 where: short stacking energy: -145.564 Base-Backbone interact. energy: -0.141 local terms energy: -106.149688 where: bonds (distance) C4'-P energy: -7.637 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -38.709 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: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -499.642395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.642395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.164389 (E_RNA) where: Base-Base interactions energy: -370.875 where: short stacking energy: -140.651 Base-Backbone interact. energy: -1.240 local terms energy: -130.050003 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -603.184723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.184723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.320358 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.002 local terms energy: -166.943930 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -597.299741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.299741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.593314 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.293 local terms energy: -166.642467 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -593.086931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.086931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.300576 (E_RNA) where: Base-Base interactions energy: -436.382 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.007 local terms energy: -156.911513 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.277 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: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -585.774269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.174414 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.159 local terms energy: -157.866209 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.400 (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: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -578.573123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.573123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.954441 (E_RNA) where: Base-Base interactions energy: -415.606 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.000 local terms energy: -163.348465 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -48.532 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: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -572.992791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.992791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.120347 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.211 local terms energy: -154.387288 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.655 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: 453 Temperature: 1.200000 Total energy: -552.796738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.796738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.178129 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -152.726 Base-Backbone interact. energy: 1.819 local terms energy: -146.895551 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -550.692930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.692930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.555506 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.002 local terms energy: -137.029261 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -503.128545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.128545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.313380 (E_RNA) where: Base-Base interactions energy: -382.781 where: short stacking energy: -140.801 Base-Backbone interact. energy: 3.790 local terms energy: -124.322341 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -39.710 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: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -503.778588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.778588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.674866 (E_RNA) where: Base-Base interactions energy: -371.259 where: short stacking energy: -130.839 Base-Backbone interact. energy: 1.511 local terms energy: -134.927093 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -605.408114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.408114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.542842 (E_RNA) where: Base-Base interactions energy: -441.906 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.001 local terms energy: -163.635970 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -592.068663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.068663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.284114 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.532 local terms energy: -161.230012 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -588.399256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.399256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.569718 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.001 local terms energy: -159.964906 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -590.684205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.684205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.192795 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.002 local terms energy: -160.887258 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -50.689 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: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -573.073262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.331079 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.001 local terms energy: -145.914212 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.833 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: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -571.736896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.736896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.902623 (E_RNA) where: Base-Base interactions energy: -418.397 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.001 local terms energy: -153.505510 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.626 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: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -559.563812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.563812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.785190 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.001 local terms energy: -143.733403 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -46.835 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: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -553.879262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.879262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.478732 (E_RNA) where: Base-Base interactions energy: -406.548 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.000 local terms energy: -147.930908 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -48.610 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: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -489.715018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.715018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.064296 (E_RNA) where: Base-Base interactions energy: -366.697 where: short stacking energy: -135.738 Base-Backbone interact. energy: 1.733 local terms energy: -125.100537 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -36.540 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: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -481.191114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.191114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.317897 (E_RNA) where: Base-Base interactions energy: -362.150 where: short stacking energy: -131.452 Base-Backbone interact. energy: -0.010 local terms energy: -120.158127 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -601.308171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.308171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.606126 (E_RNA) where: Base-Base interactions energy: -438.357 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.004 local terms energy: -163.245062 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -49.828 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: 455 Temperature: 0.950000 Total energy: -598.787451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.787451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.997473 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.000 local terms energy: -166.835837 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -590.948376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.948376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.195859 (E_RNA) where: Base-Base interactions energy: -426.985 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.002 local terms energy: -164.208545 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.979 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: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -581.402155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.402155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.629505 (E_RNA) where: Base-Base interactions energy: -424.560 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.123 local terms energy: -156.946441 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -47.622 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -581.670386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.670386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.703428 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.002 local terms energy: -155.390177 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -563.465288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.465288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.815612 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.291 local terms energy: -146.981259 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -45.043 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: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -559.647032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.082874 (E_RNA) where: Base-Base interactions energy: -416.299 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.239 local terms energy: -143.544537 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -50.007 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: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -558.335724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.335724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.966761 (E_RNA) where: Base-Base interactions energy: -408.560 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.159 local terms energy: -150.246989 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -481.755799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.755799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.788918 (E_RNA) where: Base-Base interactions energy: -356.458 where: short stacking energy: -133.719 Base-Backbone interact. energy: -0.421 local terms energy: -128.909042 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -37.340 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: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -487.575701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.575701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.370085 (E_RNA) where: Base-Base interactions energy: -367.099 where: short stacking energy: -132.421 Base-Backbone interact. energy: -0.753 local terms energy: -120.518158 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -38.216 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: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -613.597636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.597636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.736066 (E_RNA) where: Base-Base interactions energy: -448.649 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.041 local terms energy: -165.303008 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -594.014677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.014677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.307605 (E_RNA) where: Base-Base interactions energy: -435.692 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.045 local terms energy: -158.570624 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -584.395588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.395588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.842271 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.000 local terms energy: -160.986872 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -580.437650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.437650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.931895 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -165.429 Base-Backbone interact. energy: 0.112 local terms energy: -154.994521 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -50.288 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: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -581.588341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.588341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.895938 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.001 local terms energy: -165.028150 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -567.893717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.893717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.306409 (E_RNA) where: Base-Base interactions energy: -414.997 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.469 local terms energy: -152.840840 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -46.143 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -559.476059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.476059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.921925 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.002 local terms energy: -141.145277 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -48.607 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -552.344341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.344341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.653355 (E_RNA) where: Base-Base interactions energy: -411.002 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.122 local terms energy: -141.529293 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -46.871 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -497.607916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.607916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.388069 (E_RNA) where: Base-Base interactions energy: -368.514 where: short stacking energy: -139.184 Base-Backbone interact. energy: 0.793 local terms energy: -130.666998 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -481.428901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.428901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.021397 (E_RNA) where: Base-Base interactions energy: -373.358 where: short stacking energy: -128.799 Base-Backbone interact. energy: 1.838 local terms energy: -110.501801 where: bonds (distance) C4'-P energy: -8.484 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -39.960 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: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -598.063106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.063106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.115798 (E_RNA) where: Base-Base interactions energy: -438.151 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.002 local terms energy: -160.465911 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -586.381584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.381584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.103745 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.041 local terms energy: -155.550735 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -49.056 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: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -586.445659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.445659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003100 (E_RNA) where: Base-Base interactions energy: -426.003 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.594 local terms energy: -160.406370 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -48.052 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -590.035385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199715 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.003 local terms energy: -164.023963 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -51.767 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: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -570.991142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.991142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410539 (E_RNA) where: Base-Base interactions energy: -428.181 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.054 local terms energy: -143.382343 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.419 (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: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -565.174630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.174630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.677147 (E_RNA) where: Base-Base interactions energy: -414.703 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.049 local terms energy: -150.925271 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.595 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: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -567.374294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.374294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892427 (E_RNA) where: Base-Base interactions energy: -407.778 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.011 local terms energy: -160.103448 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -558.096448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.096448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.666526 (E_RNA) where: Base-Base interactions energy: -416.194 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.002 local terms energy: -142.471257 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -49.444 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: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -495.958162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.958162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.652204 (E_RNA) where: Base-Base interactions energy: -370.149 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.214 local terms energy: -126.288640 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -36.431 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: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -483.062718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.062718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.338069 (E_RNA) where: Base-Base interactions energy: -358.733 where: short stacking energy: -124.198 Base-Backbone interact. energy: 0.818 local terms energy: -126.423478 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -599.834073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.834073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.954170 (E_RNA) where: Base-Base interactions energy: -442.496 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.000 local terms energy: -157.458074 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -49.745 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: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -596.206790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.206790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.820534 (E_RNA) where: Base-Base interactions energy: -434.219 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.042 local terms energy: -163.937257 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -591.943246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.943246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.279383 (E_RNA) where: Base-Base interactions energy: -432.850 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.003 local terms energy: -159.426740 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -49.102 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: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -578.949496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.949496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.141481 (E_RNA) where: Base-Base interactions energy: -429.290 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.407 local terms energy: -149.444199 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -48.229 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: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -577.807877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.807877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.904168 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.009 local terms energy: -155.375932 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -49.318 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: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -558.980855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.980855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.343399 (E_RNA) where: Base-Base interactions energy: -419.447 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.008 local terms energy: -139.888282 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -570.442436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.442436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.557605 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.001 local terms energy: -151.390298 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -49.973 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: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -561.334542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.334542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.517103 (E_RNA) where: Base-Base interactions energy: -410.459 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.003 local terms energy: -152.055121 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -500.703252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.703252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.713846 (E_RNA) where: Base-Base interactions energy: -384.826 where: short stacking energy: -142.198 Base-Backbone interact. energy: -0.225 local terms energy: -116.662797 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -471.037089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.037089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.112800 (E_RNA) where: Base-Base interactions energy: -362.935 where: short stacking energy: -130.756 Base-Backbone interact. energy: -0.507 local terms energy: -108.670558 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -603.008578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.008578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.073583 (E_RNA) where: Base-Base interactions energy: -437.445 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.576 local terms energy: -165.053386 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -600.753742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.753742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888160 (E_RNA) where: Base-Base interactions energy: -432.412 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.001 local terms energy: -168.474546 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.626 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: 459 Temperature: 1.000000 Total energy: -594.918070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.918070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.262660 (E_RNA) where: Base-Base interactions energy: -434.511 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.001 local terms energy: -160.750881 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -583.350118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.350118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.206545 (E_RNA) where: Base-Base interactions energy: -426.853 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.001 local terms energy: -157.919925 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -577.040361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.040361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.492128 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.001 local terms energy: -152.550632 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -574.434617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.434617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.719831 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.238 local terms energy: -154.008042 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -47.106 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: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -552.738902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.738902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.394631 (E_RNA) where: Base-Base interactions energy: -403.001 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.243 local terms energy: -150.150613 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -46.664 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: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -560.195117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.195117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.582758 (E_RNA) where: Base-Base interactions energy: -409.944 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.283 local terms energy: -150.355980 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -49.246 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: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -499.308906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.308906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.787506 (E_RNA) where: Base-Base interactions energy: -358.880 where: short stacking energy: -134.152 Base-Backbone interact. energy: -0.864 local terms energy: -142.042905 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -504.877224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.877224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.487852 (E_RNA) where: Base-Base interactions energy: -383.418 where: short stacking energy: -142.649 Base-Backbone interact. energy: -1.196 local terms energy: -120.874146 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -38.992 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: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -602.645938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.645938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.041850 (E_RNA) where: Base-Base interactions energy: -435.140 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.001 local terms energy: -167.900989 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -600.274754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.274754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.315445 (E_RNA) where: Base-Base interactions energy: -432.229 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.004 local terms energy: -168.082302 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -52.728 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: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -586.674032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.770895 (E_RNA) where: Base-Base interactions energy: -424.433 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.001 local terms energy: -162.337049 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -585.223729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.223729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.990343 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.333 local terms energy: -157.242917 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -567.891752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.891752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.352742 (E_RNA) where: Base-Base interactions energy: -412.157 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.001 local terms energy: -156.194400 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -47.347 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: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -571.063472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.063472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.627563 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.001 local terms energy: -153.529194 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -556.055640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.055640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.752708 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.833 local terms energy: -155.380162 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -49.043 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: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -553.744762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.744762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.072935 (E_RNA) where: Base-Base interactions energy: -410.677 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.011 local terms energy: -143.385701 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.023 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: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -494.751987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.751987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.315633 (E_RNA) where: Base-Base interactions energy: -373.740 where: short stacking energy: -137.955 Base-Backbone interact. energy: -0.468 local terms energy: -121.106696 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -39.360 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: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -501.067757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.067757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.854716 (E_RNA) where: Base-Base interactions energy: -371.968 where: short stacking energy: -145.017 Base-Backbone interact. energy: 0.205 local terms energy: -130.091743 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -38.297 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -609.245201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.245201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.410035 (E_RNA) where: Base-Base interactions energy: -445.567 where: short stacking energy: -175.044 Base-Backbone interact. energy: -0.123 local terms energy: -163.719984 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -51.479 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: 461 Temperature: 0.950000 Total energy: -599.944340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.944340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.309464 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.001 local terms energy: -165.773902 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -594.278888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.278888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.499627 (E_RNA) where: Base-Base interactions energy: -435.892 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.241 local terms energy: -158.366788 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -50.328 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: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -588.153931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.153931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.524532 (E_RNA) where: Base-Base interactions energy: -433.306 where: short stacking energy: -168.094 Base-Backbone interact. energy: 0.145 local terms energy: -155.516306 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -579.243031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.243031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.431765 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.006 local terms energy: -153.568183 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.905 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: 461 Temperature: 1.150000 Total energy: -570.367616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.917026 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.578 local terms energy: -150.108565 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -559.758941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.758941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.196640 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.037 local terms energy: -146.790087 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -49.287 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: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -553.802805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.802805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.559846 (E_RNA) where: Base-Base interactions energy: -404.843 where: short stacking energy: -155.570 Base-Backbone interact. energy: 0.708 local terms energy: -150.424965 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -505.045933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.045933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.811090 (E_RNA) where: Base-Base interactions energy: -381.718 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.109 local terms energy: -123.984406 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -492.691525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.691525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.513483 (E_RNA) where: Base-Base interactions energy: -354.141 where: short stacking energy: -130.333 Base-Backbone interact. energy: 1.250 local terms energy: -143.623114 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -600.854503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.854503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.048638 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.280 local terms energy: -166.581036 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -603.491418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.491418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.775172 (E_RNA) where: Base-Base interactions energy: -436.264 where: short stacking energy: -172.663 Base-Backbone interact. energy: -0.001 local terms energy: -167.510633 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -53.260 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -593.341661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.341661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.672205 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.002 local terms energy: -165.427901 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.803 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: 462 Temperature: 1.050000 Total energy: -586.369094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.369094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.788412 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.000 local terms energy: -154.258940 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -593.988845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.988845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147236 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.051 local terms energy: -166.637832 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.158 (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: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -566.651492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.651492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.897604 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.051 local terms energy: -144.782471 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -49.403 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: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -568.049230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.049230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.380890 (E_RNA) where: Base-Base interactions energy: -415.468 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.213 local terms energy: -152.700209 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -48.891 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: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -557.981194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.981194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.249693 (E_RNA) where: Base-Base interactions energy: -410.079 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.004 local terms energy: -148.393418 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.268 (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: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -505.958814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.958814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.094344 (E_RNA) where: Base-Base interactions energy: -385.782 where: short stacking energy: -142.842 Base-Backbone interact. energy: -0.302 local terms energy: -120.009635 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -37.140 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: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -487.903553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.903553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.441358 (E_RNA) where: Base-Base interactions energy: -367.056 where: short stacking energy: -133.856 Base-Backbone interact. energy: -0.031 local terms energy: -122.353741 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 1.538 (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: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -603.029297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.029297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.340888 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.330 local terms energy: -171.176540 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -51.303 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: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -605.624656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.624656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.859090 (E_RNA) where: Base-Base interactions energy: -438.526 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.066 local terms energy: -167.360502 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -594.277997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.277997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.475908 (E_RNA) where: Base-Base interactions energy: -436.345 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.279 local terms energy: -157.851868 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -52.798 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: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -589.202110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.202110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.601541 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.153 local terms energy: -155.577207 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -581.334835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.334835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.358290 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.000 local terms energy: -154.098946 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -47.957 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: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -572.610113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.736913 (E_RNA) where: Base-Base interactions energy: -423.007 where: short stacking energy: -160.706 Base-Backbone interact. energy: 0.695 local terms energy: -150.424564 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -50.272 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: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -571.542648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.542648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.870819 (E_RNA) where: Base-Base interactions energy: -415.032 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.296 local terms energy: -156.543319 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -505.153486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.153486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.620890 (E_RNA) where: Base-Base interactions energy: -382.927 where: short stacking energy: -146.527 Base-Backbone interact. energy: 5.323 local terms energy: -128.016480 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -552.686071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.686071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.474696 (E_RNA) where: Base-Base interactions energy: -402.994 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.291 local terms energy: -150.188998 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -496.568724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.568724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.204515 (E_RNA) where: Base-Base interactions energy: -367.720 where: short stacking energy: -145.572 Base-Backbone interact. energy: -0.191 local terms energy: -129.293332 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -606.009984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.009984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.314220 (E_RNA) where: Base-Base interactions energy: -437.471 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.008 local terms energy: -169.057368 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -603.317364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.317364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.419815 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.003 local terms energy: -169.575786 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -51.667 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: 464 Temperature: 1.000000 Total energy: -600.333868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.333868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.558950 (E_RNA) where: Base-Base interactions energy: -434.266 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.001 local terms energy: -167.175010 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -588.994152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.994152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.001053 (E_RNA) where: Base-Base interactions energy: -428.807 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.238 local terms energy: -159.956122 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -575.642753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.642753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.043064 (E_RNA) where: Base-Base interactions energy: -422.986 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.240 local terms energy: -152.817580 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -573.573218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.573218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.265165 (E_RNA) where: Base-Base interactions energy: -410.476 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.085 local terms energy: -163.704669 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -572.362111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.362111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.072688 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.008 local terms energy: -155.287698 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -520.216274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.216274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.254769 (E_RNA) where: Base-Base interactions energy: -377.316 where: short stacking energy: -144.297 Base-Backbone interact. energy: 0.369 local terms energy: -144.307913 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -564.041470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.041470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.365795 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.245 local terms energy: -147.848368 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -49.854 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: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -485.597090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.597090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.344339 (E_RNA) where: Base-Base interactions energy: -354.375 where: short stacking energy: -134.433 Base-Backbone interact. energy: -0.176 local terms energy: -135.793756 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -602.704922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.704922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.915849 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.041 local terms energy: -165.112689 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -52.091 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: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -602.207996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.207996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.286047 (E_RNA) where: Base-Base interactions energy: -441.049 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.211 local terms energy: -161.503124 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -590.244945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.244945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.377450 (E_RNA) where: Base-Base interactions energy: -424.317 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.215 local terms energy: -165.844870 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.610 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: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -581.936063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.936063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.139444 (E_RNA) where: Base-Base interactions energy: -434.446 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.001 local terms energy: -150.534535 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.843 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -580.134369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.134369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.490951 (E_RNA) where: Base-Base interactions energy: -422.230 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.588 local terms energy: -157.672021 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.061 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: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -573.615644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.615644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312230 (E_RNA) where: Base-Base interactions energy: -424.052 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.042 local terms energy: -150.218499 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -47.872 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: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -563.023213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.023213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.174909 (E_RNA) where: Base-Base interactions energy: -418.494 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.018 local terms energy: -144.662294 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -48.767 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: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -564.588725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.588725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.109362 (E_RNA) where: Base-Base interactions energy: -413.001 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.002 local terms energy: -152.106946 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -47.692 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: 465 Temperature: 1.300000 Total energy: -512.210044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.210044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.267075 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -142.350 Base-Backbone interact. energy: 1.025 local terms energy: -128.365118 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -486.684516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.684516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.152684 (E_RNA) where: Base-Base interactions energy: -359.756 where: short stacking energy: -135.350 Base-Backbone interact. energy: -0.619 local terms energy: -127.777353 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -602.305259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.305259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.546849 (E_RNA) where: Base-Base interactions energy: -430.722 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.000 local terms energy: -171.823956 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -597.570622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.570622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.567774 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -162.858 Base-Backbone interact. energy: 0.341 local terms energy: -170.688911 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -46.378 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: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -590.773474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.773474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.409699 (E_RNA) where: Base-Base interactions energy: -434.308 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.157 local terms energy: -156.944634 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -572.420160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.420160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.774487 (E_RNA) where: Base-Base interactions energy: -418.390 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.239 local terms energy: -154.219292 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -585.448057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.448057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.958272 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.042 local terms energy: -161.937339 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -48.399 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -570.415403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.415403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.914797 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.126 local terms energy: -151.396932 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -48.849 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: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -568.958145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.958145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.360126 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -156.212 Base-Backbone interact. energy: 0.615 local terms energy: -152.572385 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -555.764773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.764773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.000842 (E_RNA) where: Base-Base interactions energy: -419.533 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.015 local terms energy: -136.453199 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -48.953 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: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -489.461966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.461966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.843509 (E_RNA) where: Base-Base interactions energy: -368.679 where: short stacking energy: -142.762 Base-Backbone interact. energy: 2.165 local terms energy: -123.330099 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -37.061 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: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -492.111874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.111874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.754649 (E_RNA) where: Base-Base interactions energy: -382.009 where: short stacking energy: -143.555 Base-Backbone interact. energy: 3.002 local terms energy: -113.747665 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -38.609 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -602.503442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.503442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.929149 (E_RNA) where: Base-Base interactions energy: -438.836 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.000 local terms energy: -165.104338 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -599.150722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.150722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.464935 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.002 local terms energy: -164.155380 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -585.911503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.911503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070146 (E_RNA) where: Base-Base interactions energy: -429.848 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.163 local terms energy: -156.058573 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.554 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: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -579.510527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.855841 (E_RNA) where: Base-Base interactions energy: -423.405 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.002 local terms energy: -156.670379 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -583.573850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853753 (E_RNA) where: Base-Base interactions energy: -428.990 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.001 local terms energy: -154.862493 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.017 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: 467 Temperature: 1.150000 Total energy: -565.767663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.767663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.830602 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.011 local terms energy: -140.403861 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -45.879 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: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -567.380951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.380951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.034725 (E_RNA) where: Base-Base interactions energy: -421.176 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.009 local terms energy: -146.931829 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -560.236594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.236594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.355021 (E_RNA) where: Base-Base interactions energy: -414.141 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.028 local terms energy: -146.185924 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -48.015 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: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -505.126232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.126232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.303147 (E_RNA) where: Base-Base interactions energy: -377.690 where: short stacking energy: -142.645 Base-Backbone interact. energy: -0.015 local terms energy: -128.598391 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -37.581 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: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -503.867470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.867470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.787849 (E_RNA) where: Base-Base interactions energy: -357.960 where: short stacking energy: -137.483 Base-Backbone interact. energy: -0.558 local terms energy: -147.269634 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 1.920 (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: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -603.388445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.388445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.456009 (E_RNA) where: Base-Base interactions energy: -437.467 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.000 local terms energy: -166.631185 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -597.702343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.702343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.896430 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.575 local terms energy: -160.448119 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -583.800475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.992940 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.611 local terms energy: -163.760615 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.192 (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: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -584.560110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.560110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.584006 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.002 local terms energy: -153.745938 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -576.643885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.643885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.505608 (E_RNA) where: Base-Base interactions energy: -425.519 where: short stacking energy: -162.055 Base-Backbone interact. energy: 1.573 local terms energy: -153.559565 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -575.980549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.980549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.689190 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.004 local terms energy: -160.726475 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.789 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: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -566.284627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.284627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.952078 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.000 local terms energy: -146.225442 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -46.483 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: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -559.119910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.803803 (E_RNA) where: Base-Base interactions energy: -407.475 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.610 local terms energy: -151.772071 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -502.470213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.470213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.383017 (E_RNA) where: Base-Base interactions energy: -381.115 where: short stacking energy: -139.523 Base-Backbone interact. energy: 1.514 local terms energy: -125.781441 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -37.243 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: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -495.256279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.256279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.928349 (E_RNA) where: Base-Base interactions energy: -372.335 where: short stacking energy: -136.758 Base-Backbone interact. energy: 2.278 local terms energy: -125.871251 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -39.081 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: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -604.097845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.097845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.307515 (E_RNA) where: Base-Base interactions energy: -435.658 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.009 local terms energy: -168.640117 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -52.248 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: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -600.794248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.794248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.959521 (E_RNA) where: Base-Base interactions energy: -432.965 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.009 local terms energy: -167.985467 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -52.120 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: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -590.950310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.950310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.120808 (E_RNA) where: Base-Base interactions energy: -438.485 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.010 local terms energy: -152.625152 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -50.331 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: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -587.914313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.914313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.225776 (E_RNA) where: Base-Base interactions energy: -435.704 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.000 local terms energy: -152.652678 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -580.340156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.340156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688380 (E_RNA) where: Base-Base interactions energy: -423.757 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.003 local terms energy: -156.929097 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -47.751 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: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -577.157121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.157121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.752633 (E_RNA) where: Base-Base interactions energy: -425.904 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.131 local terms energy: -151.716931 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -49.544 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: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -556.575970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.575970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.072143 (E_RNA) where: Base-Base interactions energy: -407.279 where: short stacking energy: -155.607 Base-Backbone interact. energy: -0.002 local terms energy: -149.917043 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -505.515052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.515052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.200758 (E_RNA) where: Base-Base interactions energy: -367.703 where: short stacking energy: -141.513 Base-Backbone interact. energy: -0.683 local terms energy: -137.814686 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -34.297 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: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -541.718570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.718570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.951381 (E_RNA) where: Base-Base interactions energy: -398.719 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.050 local terms energy: -143.181853 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -48.650 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: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -496.564586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.564586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.385039 (E_RNA) where: Base-Base interactions energy: -363.039 where: short stacking energy: -131.053 Base-Backbone interact. energy: -0.354 local terms energy: -134.992107 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 1.820 (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: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -602.877004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.877004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.077961 (E_RNA) where: Base-Base interactions energy: -436.258 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.000 local terms energy: -167.149049 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -594.039988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.039988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.340071 (E_RNA) where: Base-Base interactions energy: -431.678 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.240 local terms energy: -162.801427 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -583.572471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.572471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.862300 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.006 local terms energy: -154.457415 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -573.380687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.380687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.631975 (E_RNA) where: Base-Base interactions energy: -421.631 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.095 local terms energy: -151.905901 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.679 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -575.146156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.146156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.609470 (E_RNA) where: Base-Base interactions energy: -420.048 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.157 local terms energy: -155.937140 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -574.224718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.224718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.574110 (E_RNA) where: Base-Base interactions energy: -424.176 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.000 local terms energy: -150.397343 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.324 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: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -559.416422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.416422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.937520 (E_RNA) where: Base-Base interactions energy: -424.585 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.007 local terms energy: -135.346445 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -510.218921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.218921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.442137 (E_RNA) where: Base-Base interactions energy: -392.228 where: short stacking energy: -141.778 Base-Backbone interact. energy: 5.589 local terms energy: -123.803640 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -36.772 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: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -554.671336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.671336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.271282 (E_RNA) where: Base-Base interactions energy: -406.886 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.003 local terms energy: -148.382134 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -49.178 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: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -489.908254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.908254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.163167 (E_RNA) where: Base-Base interactions energy: -353.662 where: short stacking energy: -133.208 Base-Backbone interact. energy: -0.174 local terms energy: -139.326984 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -605.236561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.442011 (E_RNA) where: Base-Base interactions energy: -436.364 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.455 local terms energy: -168.623760 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -52.106 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: 471 Temperature: 0.950000 Total energy: -603.685560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.685560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.853869 (E_RNA) where: Base-Base interactions energy: -442.929 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.042 local terms energy: -161.051833 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -593.441292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.441292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.756396 (E_RNA) where: Base-Base interactions energy: -433.161 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.001 local terms energy: -160.749143 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -584.301339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.301339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420703 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.002 local terms energy: -146.510981 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.119 (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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -574.600056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.600056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276105 (E_RNA) where: Base-Base interactions energy: -421.624 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.001 local terms energy: -155.109445 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -579.063118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.063118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.271983 (E_RNA) where: Base-Base interactions energy: -426.976 where: short stacking energy: -171.897 Base-Backbone interact. energy: -0.003 local terms energy: -152.293317 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -47.626 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: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -553.737651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.737651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.199158 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.222 local terms energy: -137.025261 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -46.202 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: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -552.305750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.305750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671951 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -155.793 Base-Backbone interact. energy: 0.751 local terms energy: -147.640851 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -49.579 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: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -497.226949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.226949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.416164 (E_RNA) where: Base-Base interactions energy: -372.237 where: short stacking energy: -140.925 Base-Backbone interact. energy: 0.225 local terms energy: -126.404346 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -37.336 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: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -476.732435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.732435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.147760 (E_RNA) where: Base-Base interactions energy: -349.110 where: short stacking energy: -134.818 Base-Backbone interact. energy: 0.337 local terms energy: -131.374937 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 3.415 (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: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -598.129696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.129696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.229176 (E_RNA) where: Base-Base interactions energy: -437.242 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.003 local terms energy: -161.087524 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -597.848589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.848589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.173642 (E_RNA) where: Base-Base interactions energy: -433.710 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.001 local terms energy: -166.596865 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -584.563980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.563980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.780631 (E_RNA) where: Base-Base interactions energy: -433.105 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.002 local terms energy: -153.145650 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -590.368998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.368998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.842704 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.011 local terms energy: -162.681922 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -582.485848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.485848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.592537 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.002 local terms energy: -146.839964 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -48.753 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: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -571.303010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.303010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.013076 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.043 local terms energy: -157.402497 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.329 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: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -550.219891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.219891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.746169 (E_RNA) where: Base-Base interactions energy: -406.801 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.248 local terms energy: -143.697414 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.927 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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -544.182952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.182952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.667024 (E_RNA) where: Base-Base interactions energy: -403.051 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.002 local terms energy: -141.784568 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -477.874883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.874883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.201768 (E_RNA) where: Base-Base interactions energy: -353.488 where: short stacking energy: -134.224 Base-Backbone interact. energy: -0.748 local terms energy: -127.965680 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 4.327 (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: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -477.019951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.019951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.276132 (E_RNA) where: Base-Base interactions energy: -354.391 where: short stacking energy: -136.082 Base-Backbone interact. energy: 3.843 local terms energy: -128.727804 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 2.256 (S_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: 473 Temperature: 0.900000 Total energy: -600.508530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.508530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.545133 (E_RNA) where: Base-Base interactions energy: -437.990 where: short stacking energy: -172.756 Base-Backbone interact. energy: -0.241 local terms energy: -162.314075 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -51.406 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: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -600.894659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.894659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.204001 (E_RNA) where: Base-Base interactions energy: -438.200 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.001 local terms energy: -163.002292 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -588.901058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.901058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.300369 (E_RNA) where: Base-Base interactions energy: -429.577 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.239 local terms energy: -162.166931 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -584.382016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.382016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.473813 (E_RNA) where: Base-Base interactions energy: -424.509 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.005 local terms energy: -160.284064 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -578.743104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.743104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869051 (E_RNA) where: Base-Base interactions energy: -422.998 where: short stacking energy: -166.509 Base-Backbone interact. energy: 0.283 local terms energy: -158.886524 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -563.512559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.512559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.869242 (E_RNA) where: Base-Base interactions energy: -412.258 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.059 local terms energy: -151.552516 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -561.965551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.965551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.035633 (E_RNA) where: Base-Base interactions energy: -412.839 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.001 local terms energy: -149.196094 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -47.741 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: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -556.369616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.369616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.393087 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.088 local terms energy: -151.398733 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.599 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: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -482.444879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.444879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.227979 (E_RNA) where: Base-Base interactions energy: -355.500 where: short stacking energy: -129.321 Base-Backbone interact. energy: -0.147 local terms energy: -127.580500 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -36.524 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: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -470.539646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.539646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.775120 (E_RNA) where: Base-Base interactions energy: -360.633 where: short stacking energy: -137.889 Base-Backbone interact. energy: -0.993 local terms energy: -110.149020 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -607.132012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.132012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.321653 (E_RNA) where: Base-Base interactions energy: -434.367 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.041 local terms energy: -174.047976 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -599.726082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.726082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.015518 (E_RNA) where: Base-Base interactions energy: -439.126 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.006 local terms energy: -160.883797 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -584.223476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.223476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.514854 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.034 local terms energy: -151.008213 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -585.149151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.149151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.303601 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.124 local terms energy: -165.554407 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -578.459012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.459012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.528878 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.001 local terms energy: -157.473261 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -558.695631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.695631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.229211 (E_RNA) where: Base-Base interactions energy: -415.764 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.023 local terms energy: -143.442631 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -48.864 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: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -566.301683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.301683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.694295 (E_RNA) where: Base-Base interactions energy: -413.242 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.001 local terms energy: -153.451199 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.466 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: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -559.999994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.999994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.354984 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.015 local terms energy: -147.834908 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -47.761 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: 474 Temperature: 1.300000 Total energy: -492.070526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.070526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.244588 (E_RNA) where: Base-Base interactions energy: -365.084 where: short stacking energy: -127.823 Base-Backbone interact. energy: 2.011 local terms energy: -130.171106 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -37.221 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: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -497.321446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.321446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.900738 (E_RNA) where: Base-Base interactions energy: -375.489 where: short stacking energy: -143.167 Base-Backbone interact. energy: -0.627 local terms energy: -121.784339 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -37.235 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: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -607.065816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.065816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.389912 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.125 local terms energy: -172.771519 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.856 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: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -597.498016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.498016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.623902 (E_RNA) where: Base-Base interactions energy: -433.990 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.001 local terms energy: -163.633404 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -51.579 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: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -581.965086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.965086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.135233 (E_RNA) where: Base-Base interactions energy: -421.699 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.002 local terms energy: -160.434361 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -49.606 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: 475 Temperature: 1.050000 Total energy: -585.883645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.883645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.018334 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.002 local terms energy: -153.699110 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -51.753 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: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -570.505928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.505928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.761878 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.060 local terms energy: -149.724098 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -572.356467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.356467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450430 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.003 local terms energy: -148.264226 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -50.690 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: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -568.851754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.851754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.841062 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.001 local terms energy: -150.631576 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -559.993998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.993998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.241372 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.337 local terms energy: -146.131597 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -47.796 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: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -497.144247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.144247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.631967 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -136.622 Base-Backbone interact. energy: 2.901 local terms energy: -133.558366 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -38.734 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: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -492.844753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.844753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.235194 (E_RNA) where: Base-Base interactions energy: -371.479 where: short stacking energy: -142.492 Base-Backbone interact. energy: 1.824 local terms energy: -124.580095 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 1.390 (S_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: -605.702987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.702987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.909801 (E_RNA) where: Base-Base interactions energy: -439.192 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.211 local terms energy: -166.506676 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -51.385 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: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -602.265874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.265874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.693407 (E_RNA) where: Base-Base interactions energy: -436.026 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.001 local terms energy: -166.666689 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -53.268 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: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -589.526561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.526561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.206455 (E_RNA) where: Base-Base interactions energy: -424.337 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.008 local terms energy: -165.861425 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -49.631 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: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -573.245890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.245890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.348845 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.163 local terms energy: -143.736546 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -579.329393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.329393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.528454 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.015 local terms energy: -148.693609 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -46.379 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: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -583.960762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.960762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.309704 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.010 local terms energy: -160.075708 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -47.997 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: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -569.376995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.376995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.766625 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -162.203 Base-Backbone interact. energy: 0.145 local terms energy: -142.809433 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -550.723629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.723629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.178872 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.602 local terms energy: -141.075929 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -498.636262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.636262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.238082 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -139.182 Base-Backbone interact. energy: 0.972 local terms energy: -137.586018 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -492.525778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.525778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.589787 (E_RNA) where: Base-Base interactions energy: -366.852 where: short stacking energy: -140.017 Base-Backbone interact. energy: -0.589 local terms energy: -126.148307 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -604.212442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.212442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.421426 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -174.613 Base-Backbone interact. energy: -0.042 local terms energy: -160.688364 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -599.798813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.798813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.031997 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.005 local terms energy: -163.814868 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -49.839 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: 477 Temperature: 1.000000 Total energy: -595.012071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.012071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.314387 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.315 local terms energy: -165.410627 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -48.766 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: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -583.407161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.407161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.023977 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.018 local terms energy: -156.580752 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -573.017836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.017836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.630095 (E_RNA) where: Base-Base interactions energy: -420.568 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.577 local terms energy: -152.485567 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -577.737363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.737363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.122432 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.156 local terms energy: -161.106247 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -568.292953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.292953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.510859 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.000 local terms energy: -142.988673 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -46.235 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: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -543.015906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.015906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.061297 (E_RNA) where: Base-Base interactions energy: -403.582 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.016 local terms energy: -140.463085 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -500.517691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.517691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.505129 (E_RNA) where: Base-Base interactions energy: -395.101 where: short stacking energy: -142.046 Base-Backbone interact. energy: 2.512 local terms energy: -108.915628 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -36.532 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: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -487.515035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.515035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.465948 (E_RNA) where: Base-Base interactions energy: -371.506 where: short stacking energy: -137.462 Base-Backbone interact. energy: 2.085 local terms energy: -119.045490 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -39.369 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: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -604.401921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.401921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.840438 (E_RNA) where: Base-Base interactions energy: -436.896 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.631 local terms energy: -167.314124 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -595.611843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.745187 (E_RNA) where: Base-Base interactions energy: -427.166 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.002 local terms energy: -170.916789 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -591.704777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.704777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.785414 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.004 local terms energy: -152.380650 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -584.997566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.997566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326977 (E_RNA) where: Base-Base interactions energy: -430.165 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.138 local terms energy: -155.150311 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -579.088294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.088294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.539512 (E_RNA) where: Base-Base interactions energy: -436.118 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.239 local terms energy: -143.439922 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -552.428852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.428852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.563713 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.018 local terms energy: -140.398683 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -44.382 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: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -569.151271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.151271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.397728 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.001 local terms energy: -156.811972 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -50.573 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: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -569.303112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.303112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.511040 (E_RNA) where: Base-Base interactions energy: -421.846 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.001 local terms energy: -147.664083 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -51.223 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: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -498.331108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.331108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.872652 (E_RNA) where: Base-Base interactions energy: -375.910 where: short stacking energy: -142.135 Base-Backbone interact. energy: -0.738 local terms energy: -123.224047 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -478.296114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.296114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.158134 (E_RNA) where: Base-Base interactions energy: -367.339 where: short stacking energy: -135.043 Base-Backbone interact. energy: -1.385 local terms energy: -112.433963 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -600.657893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.657893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.799542 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.000 local terms energy: -165.023095 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -49.580 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: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -602.748610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.748610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.943701 (E_RNA) where: Base-Base interactions energy: -429.252 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.000 local terms energy: -173.691399 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -50.399 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: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -588.082401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.082401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.312457 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.159 local terms energy: -156.920629 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -579.130792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.130792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.749487 (E_RNA) where: Base-Base interactions energy: -424.533 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.007 local terms energy: -156.043260 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -569.340195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.340195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.175064 (E_RNA) where: Base-Base interactions energy: -415.519 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.042 local terms energy: -154.613828 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.835 (S_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: 479 Temperature: 1.150000 Total energy: -563.131033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.131033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.637648 (E_RNA) where: Base-Base interactions energy: -421.900 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.239 local terms energy: -141.499386 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -49.151 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: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -540.215562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.215562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.584530 (E_RNA) where: Base-Base interactions energy: -399.701 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.239 local terms energy: -140.644654 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -46.242 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: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -549.959397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.959397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350545 (E_RNA) where: Base-Base interactions energy: -411.658 where: short stacking energy: -156.155 Base-Backbone interact. energy: 0.162 local terms energy: -138.855224 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -47.127 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: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -499.537883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.537883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.204185 (E_RNA) where: Base-Base interactions energy: -371.712 where: short stacking energy: -137.777 Base-Backbone interact. energy: -0.469 local terms energy: -128.023234 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -513.473003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.473003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.086711 (E_RNA) where: Base-Base interactions energy: -380.175 where: short stacking energy: -141.413 Base-Backbone interact. energy: -0.233 local terms energy: -133.678878 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -38.907 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: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -608.323470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.323470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.459075 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.001 local terms energy: -168.654700 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -52.038 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: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -587.610392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.610392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.044218 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.575 local terms energy: -157.598086 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -585.809628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.809628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.076204 (E_RNA) where: Base-Base interactions energy: -430.979 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.043 local terms energy: -155.054826 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -48.113 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: 480 Temperature: 1.050000 Total energy: -582.089150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.089150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.438827 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.448 local terms energy: -155.797427 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -576.628327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.628327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.823380 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.002 local terms energy: -150.504025 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -51.170 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: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -555.450311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.450311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065366 (E_RNA) where: Base-Base interactions energy: -407.471 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.254 local terms energy: -148.340155 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -46.667 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: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -564.656793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.656793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.152115 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.127 local terms energy: -146.412744 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -47.416 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: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -541.080273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.080273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.684535 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.006 local terms energy: -133.586599 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -497.584908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.584908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.379226 (E_RNA) where: Base-Base interactions energy: -376.001 where: short stacking energy: -145.419 Base-Backbone interact. energy: 1.353 local terms energy: -124.730966 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -38.767 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: 480 Temperature: 1.350000 Total energy: -510.683763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.683763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.098890 (E_RNA) where: Base-Base interactions energy: -387.260 where: short stacking energy: -144.499 Base-Backbone interact. energy: 2.600 local terms energy: -126.438299 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -39.545 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: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -604.930929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.930929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.185312 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.590 local terms energy: -165.875065 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -599.022820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.022820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.449094 (E_RNA) where: Base-Base interactions energy: -446.409 where: short stacking energy: -172.706 Base-Backbone interact. energy: -0.004 local terms energy: -153.036366 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -590.500984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.500984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.893994 (E_RNA) where: Base-Base interactions energy: -432.389 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.007 local terms energy: -158.498335 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -49.716 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: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -576.125213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.583057 (E_RNA) where: Base-Base interactions energy: -426.799 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.083 local terms energy: -151.430027 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -575.750240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.750240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.302964 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.002 local terms energy: -155.099354 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -570.017924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.058232 (E_RNA) where: Base-Base interactions energy: -418.793 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.026 local terms energy: -151.239702 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -47.351 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: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -568.730434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.730434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.953957 (E_RNA) where: Base-Base interactions energy: -426.515 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.001 local terms energy: -142.437352 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -48.926 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: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -550.709370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.709370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.340887 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.005 local terms energy: -141.141887 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -511.437942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.437942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.029367 (E_RNA) where: Base-Base interactions energy: -386.308 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.306 local terms energy: -125.414776 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -38.403 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: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -474.502835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.502835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.427269 (E_RNA) where: Base-Base interactions energy: -372.220 where: short stacking energy: -135.332 Base-Backbone interact. energy: 1.138 local terms energy: -104.345862 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -596.650462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.650462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.820907 (E_RNA) where: Base-Base interactions energy: -446.138 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.001 local terms energy: -150.779193 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -605.488353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.488353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.561081 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -176.137 Base-Backbone interact. energy: -0.003 local terms energy: -165.344115 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.635 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: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -595.462040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.462040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812214 (E_RNA) where: Base-Base interactions energy: -434.851 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.279 local terms energy: -160.682185 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.978 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: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -578.216376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.216376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.561695 (E_RNA) where: Base-Base interactions energy: -425.020 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.160 local terms energy: -153.381791 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -50.058 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: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -575.218958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.218958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.834136 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.039 local terms energy: -151.914558 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -49.285 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: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -567.747071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.747071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.918285 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.001 local terms energy: -142.046991 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.744 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: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -559.085281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.085281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.565656 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.304 local terms energy: -143.738356 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -48.314 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: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -556.403864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.403864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.403932 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.042 local terms energy: -146.817335 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -487.107280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.107280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.597734 (E_RNA) where: Base-Base interactions energy: -369.774 where: short stacking energy: -133.697 Base-Backbone interact. energy: 2.314 local terms energy: -121.137459 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -34.972 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: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -480.919514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.919514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.797096 (E_RNA) where: Base-Base interactions energy: -367.769 where: short stacking energy: -137.089 Base-Backbone interact. energy: 6.514 local terms energy: -120.542783 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -41.560 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: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -607.052789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.052789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.169274 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -171.962 Base-Backbone interact. energy: -0.000 local terms energy: -166.153243 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -598.145114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.145114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.335034 (E_RNA) where: Base-Base interactions energy: -441.200 where: short stacking energy: -172.545 Base-Backbone interact. energy: -0.042 local terms energy: -157.093227 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -592.913264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.913264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.425866 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.000 local terms energy: -161.860368 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -575.595237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.595237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987575 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.016 local terms energy: -151.087771 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -48.644 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: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -582.351359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.351359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.871815 (E_RNA) where: Base-Base interactions energy: -428.978 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.015 local terms energy: -153.878825 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -571.919714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.919714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.145129 (E_RNA) where: Base-Base interactions energy: -431.352 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.176 local terms energy: -140.616778 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -48.466 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: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -557.638022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.638022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.874792 (E_RNA) where: Base-Base interactions energy: -411.569 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.250 local terms energy: -146.539943 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.237 (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: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -531.786372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.786372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.485142 (E_RNA) where: Base-Base interactions energy: -395.732 where: short stacking energy: -150.075 Base-Backbone interact. energy: -0.001 local terms energy: -136.752740 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -46.109 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: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -485.640916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.640916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.415856 (E_RNA) where: Base-Base interactions energy: -363.732 where: short stacking energy: -128.431 Base-Backbone interact. energy: 0.323 local terms energy: -123.006454 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -38.843 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: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -487.066153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.066153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.417781 (E_RNA) where: Base-Base interactions energy: -364.050 where: short stacking energy: -135.211 Base-Backbone interact. energy: 0.311 local terms energy: -128.678314 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -599.600950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.600950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.977268 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.219 local terms energy: -164.580294 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -48.194 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: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -600.632354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.632354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.770524 (E_RNA) where: Base-Base interactions energy: -437.437 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.000 local terms energy: -163.333246 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -594.405024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.405024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.507903 (E_RNA) where: Base-Base interactions energy: -441.779 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.008 local terms energy: -152.720998 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -589.874824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.874824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089024 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.018 local terms energy: -156.413539 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -579.330709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.330709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.803679 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.003 local terms energy: -157.109607 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.429 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: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -571.742631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.742631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.054952 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.004 local terms energy: -150.739364 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -50.976 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: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -556.027388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.027388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.688826 (E_RNA) where: Base-Base interactions energy: -404.945 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.001 local terms energy: -151.742608 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -50.913 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: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -551.967847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.967847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.198857 (E_RNA) where: Base-Base interactions energy: -410.764 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.158 local terms energy: -148.266329 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.990 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -501.296127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.296127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.623881 (E_RNA) where: Base-Base interactions energy: -383.595 where: short stacking energy: -137.716 Base-Backbone interact. energy: 3.320 local terms energy: -122.348156 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -492.536983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.536983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.060657 (E_RNA) where: Base-Base interactions energy: -382.366 where: short stacking energy: -141.923 Base-Backbone interact. energy: 4.901 local terms energy: -115.595194 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -36.724 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: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -596.406690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.406690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.643859 (E_RNA) where: Base-Base interactions energy: -436.970 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.002 local terms energy: -159.672090 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -592.872434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.872434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.329591 (E_RNA) where: Base-Base interactions energy: -434.719 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.007 local terms energy: -158.603099 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.064 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: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -589.924479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.924479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237834 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.000 local terms energy: -167.546693 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -580.671128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.671128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.755950 (E_RNA) where: Base-Base interactions energy: -426.623 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.001 local terms energy: -154.822728 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -579.127811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.127811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555442 (E_RNA) where: Base-Base interactions energy: -426.725 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.003 local terms energy: -153.006522 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -573.463047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.463047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634427 (E_RNA) where: Base-Base interactions energy: -416.176 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.002 local terms energy: -157.591589 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -560.299961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.299961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.537457 (E_RNA) where: Base-Base interactions energy: -420.204 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.003 local terms energy: -140.330192 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -48.036 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: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -520.152848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.152848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.462323 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -143.221 Base-Backbone interact. energy: 1.090 local terms energy: -132.789378 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -36.968 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: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -554.151359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.151359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.481786 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.001 local terms energy: -153.558265 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -481.926159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.926159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.506432 (E_RNA) where: Base-Base interactions energy: -359.991 where: short stacking energy: -134.211 Base-Backbone interact. energy: -0.584 local terms energy: -124.931886 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -597.347237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.347237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.426183 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.159 local terms energy: -161.023770 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.822 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: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -596.682144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.682144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940754 (E_RNA) where: Base-Base interactions energy: -444.355 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.002 local terms energy: -152.583803 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.945 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: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -592.409563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.409563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.511188 (E_RNA) where: Base-Base interactions energy: -432.245 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.211 local terms energy: -160.203612 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -580.263128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.263128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.440683 (E_RNA) where: Base-Base interactions energy: -421.758 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.486 local terms energy: -158.195808 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -580.628141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.628141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.012998 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.289 local terms energy: -149.527887 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -582.088009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.088009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.322557 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.001 local terms energy: -158.186070 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -51.414 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: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -554.018772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.018772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.358045 (E_RNA) where: Base-Base interactions energy: -419.079 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.003 local terms energy: -137.999233 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.723 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -516.218437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.218437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.043635 (E_RNA) where: Base-Base interactions energy: -381.229 where: short stacking energy: -139.405 Base-Backbone interact. energy: -0.135 local terms energy: -135.679994 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -556.273858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.273858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.702761 (E_RNA) where: Base-Base interactions energy: -408.881 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.002 local terms energy: -147.819944 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -48.610 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: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -475.981426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.981426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.519444 (E_RNA) where: Base-Base interactions energy: -353.490 where: short stacking energy: -127.085 Base-Backbone interact. energy: 0.496 local terms energy: -124.524952 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 1.538 (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: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -604.125916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.125916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.194705 (E_RNA) where: Base-Base interactions energy: -440.909 where: short stacking energy: -170.316 Base-Backbone interact. energy: 0.485 local terms energy: -163.770722 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.087 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: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -590.757404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.757404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.170456 (E_RNA) where: Base-Base interactions energy: -432.221 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.000 local terms energy: -158.949070 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -589.213605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.213605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.632529 (E_RNA) where: Base-Base interactions energy: -421.888 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.001 local terms energy: -167.744224 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -50.063 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: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -585.115997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.115997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.227633 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.016 local terms energy: -160.038791 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -49.691 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: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -576.345897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.345897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792621 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.003 local terms energy: -155.935691 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -549.525958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.525958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.786222 (E_RNA) where: Base-Base interactions energy: -413.946 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.001 local terms energy: -137.239419 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -560.615971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.615971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.908069 (E_RNA) where: Base-Base interactions energy: -412.012 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.239 local terms energy: -149.293632 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -550.075749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.075749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.457915 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.001 local terms energy: -135.933094 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -10.177 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -48.574 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: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -520.501500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.501500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.941150 (E_RNA) where: Base-Base interactions energy: -384.100 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.192 local terms energy: -136.649023 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -41.061 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: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -460.808720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.808720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.703185 (E_RNA) where: Base-Base interactions energy: -356.071 where: short stacking energy: -129.986 Base-Backbone interact. energy: 2.124 local terms energy: -114.756269 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -610.185513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.185513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.356931 (E_RNA) where: Base-Base interactions energy: -442.304 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.047 local terms energy: -168.006063 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -591.618280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.618280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.095684 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.133 local terms energy: -156.199395 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -51.355 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: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -606.638353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.638353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.810997 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.002 local terms energy: -168.859868 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -594.659862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.659862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.962644 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -170.183 Base-Backbone interact. energy: 0.076 local terms energy: -155.253035 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -49.853 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: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -571.870957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.870957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.508833 (E_RNA) where: Base-Base interactions energy: -420.704 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.010 local terms energy: -151.794913 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -47.990 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: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -554.005201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.005201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.250119 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.132 local terms energy: -143.003073 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -46.460 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: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -570.058850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.058850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.966015 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.198 local terms energy: -144.699617 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -50.244 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: 488 Temperature: 1.250000 Total energy: -551.982197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.982197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.448366 (E_RNA) where: Base-Base interactions energy: -416.884 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.632 local terms energy: -134.932511 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -48.252 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: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -514.076834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.076834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.841845 (E_RNA) where: Base-Base interactions energy: -386.060 where: short stacking energy: -148.530 Base-Backbone interact. energy: 0.709 local terms energy: -129.490986 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -508.230815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.230815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.348537 (E_RNA) where: Base-Base interactions energy: -372.166 where: short stacking energy: -136.380 Base-Backbone interact. energy: -0.051 local terms energy: -139.131166 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -604.799503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.799503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.298583 (E_RNA) where: Base-Base interactions energy: -433.976 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.241 local terms energy: -171.081176 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -50.201 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: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -605.377930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.377930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.567971 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.001 local terms energy: -164.069371 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -582.892650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.892650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.146949 (E_RNA) where: Base-Base interactions energy: -435.495 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.027 local terms energy: -147.625798 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -47.280 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: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -581.647286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.647286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.812458 (E_RNA) where: Base-Base interactions energy: -422.719 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.001 local terms energy: -159.092511 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -578.117375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.117375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.746163 (E_RNA) where: Base-Base interactions energy: -421.814 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.001 local terms energy: -156.930704 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -552.191327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.191327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.820866 (E_RNA) where: Base-Base interactions energy: -410.632 where: short stacking energy: -154.951 Base-Backbone interact. energy: -0.010 local terms energy: -142.179001 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -551.474912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.474912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.018964 (E_RNA) where: Base-Base interactions energy: -400.138 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.231 local terms energy: -151.650669 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -46.486 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: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -521.106365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.106365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.806669 (E_RNA) where: Base-Base interactions energy: -388.344 where: short stacking energy: -147.165 Base-Backbone interact. energy: 0.448 local terms energy: -133.910642 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -561.690296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.690296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.859235 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -163.840 Base-Backbone interact. energy: 0.619 local terms energy: -151.470948 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -49.212 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: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -517.436001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.436001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.259644 (E_RNA) where: Base-Base interactions energy: -380.564 where: short stacking energy: -141.828 Base-Backbone interact. energy: 1.109 local terms energy: -138.804643 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -42.448 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: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -603.368658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.662340 (E_RNA) where: Base-Base interactions energy: -434.442 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.003 local terms energy: -169.217226 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -49.463 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: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -590.961101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.961101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.207123 (E_RNA) where: Base-Base interactions energy: -434.011 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.001 local terms energy: -157.194612 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -48.653 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: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -593.698539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.017443 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.414 local terms energy: -160.285165 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -49.588 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: 490 Temperature: 1.050000 Total energy: -583.370080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.370080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.780166 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.001 local terms energy: -156.207776 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -572.287996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.287996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.278088 (E_RNA) where: Base-Base interactions energy: -425.005 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.001 local terms energy: -148.271685 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -562.608998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.608998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.959565 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.016 local terms energy: -135.308149 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -46.881 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: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -536.674683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.674683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.693925 (E_RNA) where: Base-Base interactions energy: -395.979 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.633 local terms energy: -141.082278 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -540.280433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.280433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.975282 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.002 local terms energy: -134.717666 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -529.579353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.579353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.845711 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -151.683 Base-Backbone interact. energy: -0.004 local terms energy: -130.794125 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -42.415 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: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -548.639111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.639111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.957725 (E_RNA) where: Base-Base interactions energy: -412.867 where: short stacking energy: -159.059 Base-Backbone interact. energy: 1.778 local terms energy: -140.272116 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -603.160951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.160951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.312392 (E_RNA) where: Base-Base interactions energy: -438.679 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.043 local terms energy: -166.102529 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -601.179213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.179213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.290848 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.042 local terms energy: -167.417445 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -590.460895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.460895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.831520 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.001 local terms energy: -160.524109 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -50.574 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: 491 Temperature: 1.050000 Total energy: -582.298469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.689094 (E_RNA) where: Base-Base interactions energy: -434.089 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.011 local terms energy: -148.589268 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -47.889 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: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -566.950035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.950035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.373472 (E_RNA) where: Base-Base interactions energy: -415.232 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.001 local terms energy: -152.140839 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -50.624 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: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -537.032631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.032631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.680775 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -154.041 Base-Backbone interact. energy: 1.038 local terms energy: -138.460913 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -42.581 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: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -560.762853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.762853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239342 (E_RNA) where: Base-Base interactions energy: -410.988 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.710 local terms energy: -149.541118 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -48.376 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: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -543.468681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.468681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.026781 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.006 local terms energy: -138.362458 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -535.982062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.982062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.552114 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.123 local terms energy: -131.528564 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -44.222 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: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -554.106501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.106501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.516493 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.147 local terms energy: -134.982059 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -606.036748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.036748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.500213 (E_RNA) where: Base-Base interactions energy: -438.518 where: short stacking energy: -171.563 Base-Backbone interact. energy: -0.002 local terms energy: -167.980057 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -599.253124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.253124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.473700 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.001 local terms energy: -167.154812 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -576.518203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.518203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.162149 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.006 local terms energy: -156.190518 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -582.822316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.822316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.071939 (E_RNA) where: Base-Base interactions energy: -424.342 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.588 local terms energy: -158.141448 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -583.592239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.592239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712718 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.001 local terms energy: -152.667446 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -542.558511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.558511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.971592 (E_RNA) where: Base-Base interactions energy: -401.930 where: short stacking energy: -152.206 Base-Backbone interact. energy: 4.234 local terms energy: -145.703007 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -577.510911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.721015 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.289 local terms energy: -151.767780 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -50.371 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: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -540.685356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.685356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.107157 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.051 local terms energy: -142.903824 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -45.594 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: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -543.651245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.651245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.142555 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.606 local terms energy: -141.286136 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -518.702723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.702723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.501390 (E_RNA) where: Base-Base interactions energy: -389.546 where: short stacking energy: -151.899 Base-Backbone interact. energy: -0.010 local terms energy: -129.945210 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -44.936 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: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -602.917855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.917855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.014803 (E_RNA) where: Base-Base interactions energy: -440.641 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.011 local terms energy: -162.362591 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -602.818959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.818959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.406950 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.001 local terms energy: -168.309024 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.564 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: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -576.953288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.953288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.256257 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.002 local terms energy: -152.747306 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -50.780 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: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -571.206960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.206960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.665249 (E_RNA) where: Base-Base interactions energy: -420.673 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.003 local terms energy: -150.989207 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -581.537572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.537572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.789095 (E_RNA) where: Base-Base interactions energy: -422.034 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.004 local terms energy: -159.750708 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -581.425242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.425242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.739488 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -164.713 Base-Backbone interact. energy: 0.452 local terms energy: -160.141004 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -528.366686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.366686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.892263 (E_RNA) where: Base-Base interactions energy: -390.749 where: short stacking energy: -152.272 Base-Backbone interact. energy: 1.643 local terms energy: -139.786386 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -39.127 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: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -563.128130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.128130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.512960 (E_RNA) where: Base-Base interactions energy: -410.129 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.179 local terms energy: -155.788513 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.385 (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: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -541.255470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.255470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.591784 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -150.618 Base-Backbone interact. energy: -0.000 local terms energy: -136.505269 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -46.779 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: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -524.960801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.960801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.340121 (E_RNA) where: Base-Base interactions energy: -400.266 where: short stacking energy: -149.530 Base-Backbone interact. energy: -0.002 local terms energy: -125.071718 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -45.266 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: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -602.684222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.684222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.763325 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.001 local terms energy: -165.120210 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -52.002 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: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -596.254156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.254156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.504779 (E_RNA) where: Base-Base interactions energy: -436.576 where: short stacking energy: -167.654 Base-Backbone interact. energy: 0.977 local terms energy: -160.906301 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -588.616652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.738062 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.006 local terms energy: -157.537741 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -593.571997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.743439 (E_RNA) where: Base-Base interactions energy: -433.884 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.123 local terms energy: -159.736200 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.086 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: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -574.146806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.546990 (E_RNA) where: Base-Base interactions energy: -412.283 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.672 local terms energy: -161.591597 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -574.588503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.588503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.919260 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.001 local terms energy: -159.348416 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -51.297 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: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -558.142501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.142501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.372715 (E_RNA) where: Base-Base interactions energy: -412.003 where: short stacking energy: -151.992 Base-Backbone interact. energy: 0.982 local terms energy: -149.201115 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -518.920340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.920340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.549345 (E_RNA) where: Base-Base interactions energy: -392.298 where: short stacking energy: -148.752 Base-Backbone interact. energy: 4.734 local terms energy: -131.984628 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -41.598 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: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -526.516113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.516113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.946246 (E_RNA) where: Base-Base interactions energy: -386.978 where: short stacking energy: -148.040 Base-Backbone interact. energy: -0.015 local terms energy: -139.953430 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -45.026 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: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -536.101397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.101397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.545321 (E_RNA) where: Base-Base interactions energy: -397.461 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.003 local terms energy: -139.081088 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -47.903 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: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -607.359458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.359458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.740942 (E_RNA) where: Base-Base interactions energy: -441.788 where: short stacking energy: -176.420 Base-Backbone interact. energy: -0.289 local terms energy: -165.663770 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -588.066785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.066785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235819 (E_RNA) where: Base-Base interactions energy: -436.715 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.009 local terms energy: -151.511640 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -598.315664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.315664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.453193 (E_RNA) where: Base-Base interactions energy: -431.228 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.001 local terms energy: -167.223631 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.342 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: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -592.741942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.741942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.182462 (E_RNA) where: Base-Base interactions energy: -432.348 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.290 local terms energy: -160.544753 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -48.968 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: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -571.979818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.979818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.593469 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.628 local terms energy: -153.024912 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -50.958 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: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -567.911407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.911407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.247769 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.002 local terms energy: -147.211744 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -47.763 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: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -566.312822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.312822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.646312 (E_RNA) where: Base-Base interactions energy: -419.124 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.041 local terms energy: -147.481254 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -50.425 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: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -526.264888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.264888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.589037 (E_RNA) where: Base-Base interactions energy: -386.297 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.841 local terms energy: -139.450748 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -47.644 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: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -490.446519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.446519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.487303 (E_RNA) where: Base-Base interactions energy: -368.918 where: short stacking energy: -142.953 Base-Backbone interact. energy: 0.132 local terms energy: -122.700824 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -549.327748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.327748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944063 (E_RNA) where: Base-Base interactions energy: -410.299 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.208 local terms energy: -139.436600 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -50.683 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: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -597.731494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.731494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.846946 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.020 local terms energy: -159.727428 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -52.066 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: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -591.592691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.592691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.717113 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.003 local terms energy: -164.397637 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -48.569 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: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -583.073342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.073342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.250801 (E_RNA) where: Base-Base interactions energy: -430.534 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.001 local terms energy: -153.279468 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -587.794760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.794760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.989209 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.005 local terms energy: -159.355560 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -574.026974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.026974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.359077 (E_RNA) where: Base-Base interactions energy: -431.689 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.002 local terms energy: -142.668434 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -46.958 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: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -561.567240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.567240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.790045 (E_RNA) where: Base-Base interactions energy: -421.228 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.302 local terms energy: -140.260171 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -48.551 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: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -567.304645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.304645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.813610 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.439 local terms energy: -144.542955 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -540.595912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.595912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.980163 (E_RNA) where: Base-Base interactions energy: -397.879 where: short stacking energy: -149.187 Base-Backbone interact. energy: 0.088 local terms energy: -143.492390 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.384 (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: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -559.674423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.674423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.223630 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.011 local terms energy: -145.087012 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -48.566 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: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -474.585386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.585386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.032730 (E_RNA) where: Base-Base interactions energy: -357.546 where: short stacking energy: -132.036 Base-Backbone interact. energy: -0.181 local terms energy: -119.305855 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -603.945744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.945744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.086252 (E_RNA) where: Base-Base interactions energy: -440.566 where: short stacking energy: -171.570 Base-Backbone interact. energy: -0.122 local terms energy: -163.397621 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -590.254710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.254710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.428824 (E_RNA) where: Base-Base interactions energy: -439.973 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.007 local terms energy: -151.484498 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -586.895494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.895494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.171389 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.015 local terms energy: -149.504125 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -590.324794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.324794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.692308 (E_RNA) where: Base-Base interactions energy: -427.927 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.001 local terms energy: -162.764070 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -574.479971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.479971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.853602 (E_RNA) where: Base-Base interactions energy: -415.165 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.666 local terms energy: -159.022260 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.382 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: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -564.453542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.453542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.581595 (E_RNA) where: Base-Base interactions energy: -412.479 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.005 local terms energy: -152.518067 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -561.811038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.811038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.192151 (E_RNA) where: Base-Base interactions energy: -408.922 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.002 local terms energy: -153.268812 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -48.035 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: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -535.287663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.287663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.989685 (E_RNA) where: Base-Base interactions energy: -397.842 where: short stacking energy: -151.414 Base-Backbone interact. energy: -0.084 local terms energy: -138.063591 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -49.059 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: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -544.104910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.104910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.475187 (E_RNA) where: Base-Base interactions energy: -403.240 where: short stacking energy: -154.383 Base-Backbone interact. energy: 0.635 local terms energy: -141.869863 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -46.347 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: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -491.674146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.674146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.204412 (E_RNA) where: Base-Base interactions energy: -358.777 where: short stacking energy: -133.483 Base-Backbone interact. energy: 2.389 local terms energy: -138.816127 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 3.530 (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: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -598.606092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.606092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.897158 (E_RNA) where: Base-Base interactions energy: -437.501 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.041 local terms energy: -161.355026 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -50.742 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: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -591.851289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.851289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.943382 (E_RNA) where: Base-Base interactions energy: -428.434 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.005 local terms energy: -163.504448 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -596.366983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.366983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.558081 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.002 local terms energy: -164.132899 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -49.532 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: 498 Temperature: 1.050000 Total energy: -578.557709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.557709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.990899 (E_RNA) where: Base-Base interactions energy: -424.959 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.240 local terms energy: -156.184448 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -574.762880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.762880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031390 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.001 local terms energy: -154.248795 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -564.813681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.813681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.176281 (E_RNA) where: Base-Base interactions energy: -416.239 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.000 local terms energy: -148.936813 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -558.856489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.856489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.255729 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.575 local terms energy: -150.972914 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.681 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: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -551.859105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.859105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.688826 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.003 local terms energy: -141.099075 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -46.732 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: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -556.472329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.472329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.048335 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.001 local terms energy: -129.955629 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -49.392 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: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -456.807166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.807166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.835946 (E_RNA) where: Base-Base interactions energy: -335.359 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.001 local terms energy: -125.475788 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -605.021854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.021854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.160311 (E_RNA) where: Base-Base interactions energy: -432.837 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.001 local terms energy: -172.321582 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -599.094684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.351843 (E_RNA) where: Base-Base interactions energy: -431.944 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.041 local terms energy: -167.366624 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -578.875567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.919606 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.002 local terms energy: -148.627680 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -583.095054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.095054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.368537 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.000 local terms energy: -156.578924 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -571.837184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.837184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.291866 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.123 local terms energy: -150.978835 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -568.714872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.986532 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.591 local terms energy: -142.052543 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -46.922 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: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -561.366833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.366833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.073075 (E_RNA) where: Base-Base interactions energy: -415.186 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.011 local terms energy: -147.509530 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -559.962361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.962361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.304068 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.621 local terms energy: -139.934960 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -50.497 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: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -545.783780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.783780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.549949 (E_RNA) where: Base-Base interactions energy: -405.438 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.001 local terms energy: -141.110994 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -45.844 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: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -492.750112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.750112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.810030 (E_RNA) where: Base-Base interactions energy: -362.543 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.164 local terms energy: -134.102299 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 4.060 (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: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -606.257568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.257568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.364080 (E_RNA) where: Base-Base interactions energy: -446.003 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.001 local terms energy: -160.360347 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -48.493 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: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -602.214787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.214787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.362427 (E_RNA) where: Base-Base interactions energy: -437.539 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.122 local terms energy: -164.701417 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -590.374153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.374153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.517310 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.122 local terms energy: -156.820342 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -48.919 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: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -590.690065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.690065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.837416 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.001 local terms energy: -165.356601 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -47.739 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: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -564.942132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.942132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.359795 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.041 local terms energy: -146.653047 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -568.184358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.357319 (E_RNA) where: Base-Base interactions energy: -418.236 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.001 local terms energy: -150.120903 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -556.555443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.555443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.805562 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.001 local terms energy: -141.334025 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -46.230 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: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -564.828083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.828083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.935394 (E_RNA) where: Base-Base interactions energy: -416.840 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.006 local terms energy: -148.903595 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -563.552806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.552806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.841372 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.006 local terms energy: -140.319537 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.242 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: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -540.711625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.711625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.525164 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -150.804 Base-Backbone interact. energy: -0.001 local terms energy: -152.795617 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -45.595 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)